Paclitaxel (CED0000722)

Record Information
Version1.0
Creation Date2014-08-29 04:49:18 UTC
Update Date2026-08-22 15:01:14 UTC
SynCED IDCED0000722
Secondary Accession Numbers
  • CHEM002979
  • T3D4019
Identification
Common NamePaclitaxel
ClassSmall Molecule
Description
Paclitaxel (C47H51NO14) is an exogenous compound that exists as a solid at room temperature. Paclitaxel belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 853.91 g/mol, Paclitaxel is a heavy molecule. It functions as a drug (PMC8065995 , PMC9413000 ), antineoplastic agent, inhibitor (PMC13084601 ), microtubule-stabilising agent, metabolite, human metabolite, and antioxidant (PMC12192122 ). Its protein targets include the Tubulin beta-1 chain (TUBB1), Apoptosis regulator Bcl-2 (BCL2), Microtubule-associated protein 4 (MAP4), and Nuclear receptor subfamily 1 group I member 2 (NR1I2), among others. This compound is used in the treatment of various malignancies, including cancer (PMC11222254 , PMC12841708 ), breast cancer (PMC10830687 , PMC11644112 ), ovarian cancer (PMC7833388 ), endometrial cancer (PMC10720226 , PMC5762267 ), liver cancer (PMC11651419 , PMC6682490 ), pancreatic cancer (PMC8002168 ), prostate cancer (PMC8072532 ), squamous cell carcinoma (PMC10314637 ), lung cancer (PMC3383615 ), angiosarcoma (PMC9878303 ), Kaposi's sarcoma (PMC9401909 ), and the breast and lung (PMC9401909 , PMC9686580 ). It has demonstrated therapeutic effects on angiosarcoma (PMC5102718 ), breast cancer (PMC7587361 , PMC8072532 ), ovarian cancer (PMC8072532 ), lung cancer (PMC10003701 ), and hepatocellular carcinoma (PMC10144513 ). Associated health effects include nausea (PMC9686580 ), vomiting (PMC9686580 ), leukopenia (PMC9686580 ), neutropenia (PMC4436674 , PMC9686580 ), neuropathic pain (PMC6115949 ), neuropathy (PMC13084601 ), and paresthesia (PMC13084601 ). Paclitaxel is found in 22 recorded sources, including healthcare, pharmaceuticals and veterinary products, drinking water, food packaging, synthetic textiles, and electrical and electronic equipment such as cell phones and batteries. Exposure routes include oral, intravenous, inhalation, and touch.
Contaminant Type
  • Amine
  • Antineoplastic Agent, Phytogenic
  • Drug
  • Ester
  • Ether
  • Human Neurotoxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • PFAS
  • Phytotoxin
  • Plant Toxin
  • Tubulin Modulator
Chemical Structure
Synonyms
ValueSource
(2AR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha r*,betas*),11alpha,12alpha,12balpha))-beta-(benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterChEBI
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineChEBI
TAXOLChEBI
Taxol aChEBI
(2AR-(2aalpha,4b,4abeta,6b,9a(a r*,betas*),11a,12a,12balpha))-b-(benzoylamino)-a-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4b,4abeta,6b,9a(a r*,betas*),11a,12a,12balpha))-b-(benzoylamino)-a-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha r*,betas*),11alpha,12alpha,12balpha))-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4β,4abeta,6β,9α(α r*,betas*),11α,12α,12balpha))-β-(benzoylamino)-α-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4β,4abeta,6β,9α(α r*,betas*),11α,12α,12balpha))-β-(benzoylamino)-α-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
5b,20-Epoxy-1,2-a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5b,20-Epoxy-1,2-a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5Β,20-epoxy-1,2-α,4,7β,10β,13α-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5Β,20-epoxy-1,2-α,4,7β,10β,13α-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
7-Epi-paclitaxelHMDB
7-Epi-taxolHMDB
7-EpipaclitaxelHMDB
7-EpitaxolHMDB
ABI-007HMDB
7 Epi taxolHMDB
OnxolHMDB
Paclitaxel, (4 alpha)-isomerHMDB
PaxeneHMDB
Taxol, brisHMDB
AnzataxHMDB
Bris taxolHMDB
PraxelHMDB
Chemical FormulaC47H51NO14
Average Molecular Mass853.906 g/mol
Monoisotopic Mass853.331 g/mol
CAS Registry Number33069-62-4
IUPAC Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
Traditional Namepaclitaxel
SMILES[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
InChI IdentifierInChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChI KeyRCINICONZNJXQF-MZXODVADSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aralkylamine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
Applications
Biological Roles
Chemical RolesNot Available
Organoleptic Effects
  • white colour ?
  • bitter taste ?
  • opaque colour ?
  • milky colour ?
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point216-217°C
Boiling PointNot Available
SolubilityInsoluble
Predicted Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP3.2ALOGPS
logP3.54ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.36ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area221.29 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity218.29 m³·mol⁻¹ChemAxon
Polarizability87.17 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-3971000000-2a76bfe38de6d5790a39Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-029i-0030050690-c48555dd5b3f5acd814bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0900-0780090340-954315fc743a0eaf982fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-1510290000-5903f2c1cdc9b5323c84Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0hgc-2240060490-3ffb6f7c9cb421bdaf33Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-069c-3120090220-f3e24aad4024a1fc8393Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-7621090000-c809e0c049a10dcb9b96Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-0490030120-fdc08616b5cb9529e3d2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1891031120-01a12386c92de396878aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0560-8936200010-0ac0a443ec5729fc53a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fai-6590020450-c72eb5c12b53622b041aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06vi-6290050020-bb22e99420188babae6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9400000010-9b1381f8b9e6160e204bNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
508.0 Log mg/kg [290:900]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityPaclitaxel interferes with the normal function of microtubule growth. Whereas drugs like colchicine cause the depolymerization of microtubules in vivo, paclitaxel arrests their function by having the opposite effect; it hyper-stabilizes their structure. This destroys the cell's ability to use its cytoskeleton in a flexible manner. Specifically, paclitaxel binds to the β subunit of tubulin. Tubulin is the 'building block' of mictotubules, and the binding of paclitaxel locks these building blocks in place. The resulting microtubule/paclitaxel complex does not have the ability to disassemble. This adversely affects cell function because the shortening and lengthening of microtubules (termed dynamic instability) is necessary for their function as a transportation highway for the cell. Chromosomes, for example, rely upon this property of microtubules during mitosis. Further research has indicated that paclitaxel induces programmed cell death (apoptosis) in cancer cells by binding to an apoptosis stopping protein called Bcl-2 (B-cell leukemia 2) and thus arresting its function. Rat (ipr) LD50=32530 µg/kg.
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
liver angiosarcomaNot AvailableNot AvailableNot AvailablePMC7965976
lung cancerHas Therapeutic Effect OnNot AvailableA respiratory system cancer that is located in the lung. (DO)PMC10003701 , PMC7108258
lung cancerNot AvailableNot AvailableA respiratory system cancer that is located in the lung. (DO)PMC3383615 , PMC9324959
hypertensionAssociated With?Not AvailableA disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)PMC9686580
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC5820975 , PMC7040520
inflammationAssociated With?Not AvailableNot AvailablePMC1994797
cancerNot AvailableNot AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC11222254 , PMC12841708
cancerHas Therapeutic Effect OnNot AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC2628649 , PMC10206224
breast cancerNot AvailableNot AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC10830687 , PMC10830687
breast cancerHas Therapeutic Effect OnNot AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC7587361 , PMC8072532
breast cancerAssociated With?Not AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC9872387
infertilityAssociated With?Not AvailableA disorder characterized by the inability to reproduce by natural means.PMC3813862
fatigueAssociated With?decreaseA disorder characterized by a state of generalized weakness with a pronounced inability to summon sufficient energy to accomplish daily activities. (NCI CTCAE)PMC8520499
polycystic ovary syndromeHas Therapeutic Effect OnNot AvailableA syndrome characterized by hyperandrogenism, polycystic ovaries, hirsutism, oligomenorrhea or amenorrhea, anovulation and excessive body weight. (DO)PMC5820975
cervical cancerNot AvailableNot AvailableA female reproductive organ cancer that is located in the cervix. (DO)PMC12862192
diarrheaAssociated With?Not AvailableA disorder characterized by an increase in frequency and/or loose or watery bowel movements. (NCI CTCAE)PMC4993259
neutropeniaAssociated With?Not AvailableA disorder characterized by an abnormally low level of neutrophils.PMC4436674 , PMC9686580
thrombocytopeniaAssociated With?Not AvailableNot AvailablePMC7681247
neuropathic painAssociated With?Not AvailableNot AvailablePMC6115949 , PMC13334684
feverAssociated With?Not AvailableA disorder characterized by an abnormally high body temperature.PMC8003814
painAssociated With?decreaseA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC8520499
painAssociated With?increaseA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC8520499
endometrial cancerNot AvailableNot AvailableA uterine cancer that is located in tissues lining the uterus. (DO)PMC10720226 , PMC5762267
headacheAssociated With?decreaseA disorder characterized by a sensation of marked discomfort in various parts of the head, not confined to the area of distribution of any nerve. (NCI CTCAE)PMC8520499
Prostate cancerNot AvailableNot AvailableA male reproductive organ cancer that is located in the prostate. (DO)PMC8072532 , PMC11478870
melanomaNot AvailableNot AvailableA cell type cancer that has material basis in abnormally proliferating cells derives from melanocytes which are found in skin, the bowel and the eye. (DO)PMC5713456
melanomaHas Therapeutic Effect OnNot AvailableA cell type cancer that has material basis in abnormally proliferating cells derives from melanocytes which are found in skin, the bowel and the eye. (DO)PMC9871370
Hepatocellular carcinomaHas Therapeutic Effect OnNot AvailableA liver carcinoma that has material basis in undifferentiated hepatocytes. (DO)PMC10144513
liver cancerNot AvailableNot AvailableLiver cancer, also known as hepatic cancer and primary hepatic cancer, is cancer that starts in the liver. Cancer which has spread from elsewhere to the liver, known as liver metastasis, is more common than that which starts in the liver. Symptoms of liver cancer may include a lump or pain in the right side below the rib cage, swelling of the abdomen, yellowish skin, easy bruising, weight loss and weakness.("Adult Primary Liver Cancer Treatment (PDQ®)–Patient Version". NCI. 6 July 2016. Archived from the original on 2 October 2016. Retrieved 29 September 2016) The leading cause of liver cancer is cirrhosis due to hepatitis B, hepatitis C or alcohol.(PMID: 25530442) The most common types of liver cancer are hepatocellular carcinoma (HCC), which makes up 80% of cases, and cholangiocarcinoma.(World Cancer Report 2014. World Health Organization. 2014. pp. Chapter 5.6. ISBN 978-9283204299) Globally, as of 2010, liver cancer resulted in 754,000 deaths, up from 460,000 in 1990, making it the third leading cause of cancer death after lung and stomach.(PMID: 23245604) In 2012, it represented 7% of cancer diagnoses in men, the 5th most diagnosed cancer that year.(World Cancer Report 2014. International Agency for Research on Cancer, World Health Organization. 2014. ISBN 978-92-832-0432-9)PMC11651419 , PMC6682490
colon cancerNot AvailableNot AvailableNot AvailablePMC8142882
leukemiaNot AvailableNot AvailableA cancer that affects the blood or bone marrow characterized by an abnormal proliferation of blood cells. (DO)PMC11478870 , PMC10005089
angiosarcomaNot AvailableNot AvailableNot AvailablePMC9878303 , PMC13032647
angiosarcomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC5102718 , PMC12400785
glioblastomaNot AvailableNot AvailableA type of brain tumor characterized by its aggressiveness and believed to originate from astrocytes.PMC13247449
nauseaAssociated With?Not AvailableA disorder characterized by a queasy sensation and/or the urge to vomit. (NCI CTCAE)PMC9686580 , PMC4993259
vomitingAssociated With?Not AvailableA disorder characterized by the reflexive act of ejecting the contents of the stomach through the mouth. (NCI CTCAE)PMC9686580 , PMC4993259
edemaAssociated With?Not AvailableA disorder characterized by swelling due to an excessive accumulation of fluid (NCI CTCAE)PMC8520499 , PMC1994797
cognitive impairmentAssociated With?Not AvailableNot AvailablePMC5842689
paresthesiaAssociated With?Not AvailableNot AvailablePMC13084601
neuropathyAssociated With?Not AvailableA nervous system disease that is located in nerves or nerve cells. (do).PMC13084601 , PMC8869199
ovarian cancerNot AvailableNot AvailableA female reproductive organ cancer that is located in the ovary. (DO)PMC7833388 , PMC2148463
ovarian cancerHas Therapeutic Effect OnNot AvailableA female reproductive organ cancer that is located in the ovary. (DO)PMC8072532 , PMC10003701
hypotensionAssociated With?Not AvailableA disorder characterized by a blood pressure that is below the normal expected for an individual in a given environment. (NCI CTCAE)PMC9686580
breastNot AvailableNot AvailableNot AvailablePMC9401909 , PMC9686580
Kaposi's sarcomaNot AvailableNot AvailableNot AvailablePMC9401909 , PMC5385174
Kaposi's sarcomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC9270289
pancreatic cancerNot AvailableNot AvailableAn endocrine gland cancer located in the pancreas. (DO)PMC8002168 , PMC11655426
pancreatic cancerHas Therapeutic Effect OnNot AvailableAn endocrine gland cancer located in the pancreas. (DO)PMC7407889
pancreatic ductal adenocarcinomaNot AvailableNot AvailableNot AvailablePMC7166136
dyspneaAssociated With?Not AvailableNot AvailablePMC12400785
lungNot AvailableNot AvailableNot AvailablePMC9686580
bradycardiaAssociated With?Not AvailableNot AvailablePMC9686580
alopeciaAssociated With?Not AvailableA disorder characterized by the partial or complete lack of hair growth.PMC9686580 , PMC8520499
squamous cell carcinomaNot AvailableNot AvailableA carcinoma that derives from squamous epithelial cells. (DO)PMC10314637
neurological dysfunctionAssociated With?Not AvailableNot AvailablePMC5842689
Toxic encephalopathyAssociated With?Not AvailableNot AvailablePMC5842689 , PMC9046597
leukopeniaAssociated With?Not AvailableNot AvailablePMC9686580
liver carcinomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC9270289
stomatitisAssociated With?Not AvailableNot AvailablePMC8520499
bone cancerNot AvailableNot AvailableA connective tissue cancer that is located in bone and is characterized by uncontrolled cellular proliferation that destroys normal bone tissue. (DO)PMC10753706
stomach cancerNot AvailableNot AvailableA gastrointestinal system cancer that is located in the stomach. (DO)PMC11625131 , PMC3348357
osteosarcomaNot AvailableNot AvailableNot AvailablePMC8672028
triple-negative breast cancerNot AvailableNot AvailableNot AvailablePMC12651904 , PMC5541720
triple-negative breast cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC7407889
ovarian carcinomaNot AvailableNot AvailableNot AvailablePMC12964609 , PMC9686580
breast carcinomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC9270289
uterine cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC9270289
mucositisAssociated With?Not AvailableNot AvailablePMC9686580
peripheral artery diseaseNot AvailableNot AvailableNot AvailablePMC10380687
lung adenocarcinomaNot AvailableNot AvailableNot AvailablePMC7681247
head and neck cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC11222254
breast adenocarcinomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC4464443
sleep disorderAssociated With?increaseNot AvailablePMC8520499
Cell DeathAssociated With?Not AvailableNot AvailablePMC2854188 , PMC7247559
Cell DeathAssociated With?increaseNot AvailablePMC4937801
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC12192122
gliomaNot AvailableNot AvailableNot AvailablePMC10844528 , PMC10546754
depressive disorderAssociated With?increaseNot AvailablePMC8520499 , PMC8520499
depressive disorderAssociated With?decreaseNot AvailablePMC8520499
brain neoplasmNot AvailableNot AvailableNot AvailablePMC10332173
AIDSNot AvailableNot AvailableNot AvailablePMC8066412
NeoplasmsNot AvailableNot AvailableNot AvailablePMC4670692 , PMC5521805
NeoplasmsHas Therapeutic Effect OnNot AvailableNot AvailablePMC4159234 , PMC7040520
Non-Muscle Invasive Bladder NeoplasmsNot AvailableNot AvailableNot AvailablePMC13025991
lung non-small cell carcinomaNot AvailableNot AvailableNot AvailablePMC9401909 , PMC11086401
CardiotoxicityAssociated With?Not AvailableNot AvailablePMC3813862 , PMC9046597
Neoplasm MetastasisNot AvailableNot AvailableNot AvailablePMC9771790 , PMC10753706
Hematologic NeoplasmsNot AvailableNot AvailableNot AvailablePMC7247559
HypoxiaAssociated With?Not AvailableNot AvailablePMC12400785
Bone painHas Therapeutic Effect OnNot AvailableNot AvailablePMC2711630
metastatic neoplasmNot AvailableNot AvailableNot AvailablePMC8270714 , PMC8270714
HemangiosarcomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC8270714
polyploidyAssociated With?increaseNot AvailablePMC12616774
Drug TherapyNot AvailableNot AvailableNot AvailablePMC9226287 , PMC10749943
Refractory drug responseAssociated With?Not AvailableNot AvailablePMC8851132 , PMC10523191
small cell lung carcinomaNot AvailableNot AvailableNot AvailablePMC5713456
lung disorderNot AvailableNot AvailableNot AvailablePMC12299055
ArthralgiaAssociated With?Not AvailableNot AvailablePMC8520499
MyalgiaAssociated With?Not AvailableNot AvailablePMC8520499
Chemotherapy-Related Cognitive ImpairmentAssociated With?Not AvailableNot AvailablePMC5842689
hypersensitivity reaction diseaseAssociated With?Not AvailableNot AvailablePMC6312109
sensory disturbanceAssociated With?Not AvailableNot AvailablePMC13084601
HypoesthesiaAssociated With?Not AvailableNot AvailablePMC13084601
HypoesthesiaAssociated With?decreaseNot AvailablePMC8520499
HER2 positive breast cancerNot AvailableNot AvailableNot AvailablePMC13319688
lung non-squamous non-small cell carcinomaNot AvailableNot AvailableNot AvailablePMC3528174
peritoneal carcinomatosisNot AvailableNot AvailableNot AvailablePMC8072532
thyroid gland undifferentiated (anaplastic) carcinomaHas Therapeutic Effect OnNot AvailableNot AvailablePMC13048889
spinal cord injuryHas Therapeutic Effect OnNot AvailableNot AvailablePMC9002125
DNA BreaksAssociated With?increaseNot AvailablePMC10305463
Sleep disturbanceAssociated With?decreaseNot AvailablePMC8520499
acquired immunodeficiency syndromeNot AvailableNot AvailableNot AvailablePMC8066412
digestive system neoplasmNot AvailableNot AvailableNot AvailablePMC7504821
malignant tumor of neckNot AvailableNot AvailableNot AvailablePMC11478870
ovary adenocarcinomaNot AvailableNot AvailableNot AvailablePMC12124412
lymphangiosarcomaNot AvailableNot AvailableNot AvailablePMC5956865
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000306Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000358Antineoplastic agents?Antineoplastic agents are a class of synthetic chemicals used primarily in the treatment of cancer.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000564Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000667Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.Fire suppression systems & agentsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01081TabletsHealthcare, pharmaceuticals & veterinary productsPMC6628522
CEDs01115HospitalHealthcare, pharmaceuticals & veterinary productsPMC10537921
CEDs01168Food ProductsFood, food processing & cookwarePMC2739241
CEDs01189ChocolateFood, food processing & cookwarePMC11855574
CEDs01191CoffeeFood, food processing & cookwarePMC11855574
CEDs01239TeaFood, food processing & cookwarePMC11855574
CEDs02255WaterAquatic systems & sedimentsPMC9143904 , PMC8072532
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC10579118
CEDs03380Stainless SteelMining & metal processingPMC10974185
Pathways
4 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.258 Low confidence
Statistical Significance
0.7152
Supporting Reference Compounds
497
E-value
5567.54
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansKnownNot Available
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansKnownNot Available
Cytochrome P450 3A5 structureClick to view 3D structureCytochrome P450 3A5P20815HumansKnownNot Available
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansKnownNot Available
Albumin structureClick to view 3D structureAlbuminP02768HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansKnownNot Available
Growth hormone-releasing hormone receptor structureClick to view 3D structureGrowth hormone-releasing hormone receptorQ02643HumansPredicted (SEA)
Prediction Confidence Score
0.76
Applicability Domain
0.76
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.46
Applicability Domain
1.0
Statistical Significance
0.0172
Supporting Reference Compounds
1301
E-value
134.134
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
1.0
Statistical Significance
0.0012
Supporting Reference Compounds
118
E-value
9.57545
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
1.0
Statistical Significance
0.0362
Supporting Reference Compounds
427
E-value
281.814
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
1.0
Statistical Significance
0.0551
Supporting Reference Compounds
1158
E-value
429.183
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
1.0
Statistical Significance
0.0499
Supporting Reference Compounds
1010
E-value
388.39
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
1.0
Statistical Significance
0.0495
Supporting Reference Compounds
927
E-value
385.431
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
1.0
Statistical Significance
0.0011
Supporting Reference Compounds
82
E-value
8.32987
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
1.0
Statistical Significance
8.60e-04
Supporting Reference Compounds
51
E-value
6.69503
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
1.0
Statistical Significance
0.0068
Supporting Reference Compounds
139
E-value
53.0153
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
1.0
Statistical Significance
0.0035
Supporting Reference Compounds
85
E-value
27.1694
Tyrosine-protein kinase Mer structureClick to view 3D structureTyrosine-protein kinase MerQ12866HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
1.0
Statistical Significance
0.0159
Supporting Reference Compounds
196
E-value
123.936
Click to view 3D structureNucleotide-binding oligomerization domain-containing protein 2Q9HC29HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
1.0
Statistical Significance
0.0045
Supporting Reference Compounds
71
E-value
35.2657
Cholecystokinin receptor type A structureClick to view 3D structureCholecystokinin receptor type AP32238HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
1.0
Statistical Significance
0.014
Supporting Reference Compounds
43
E-value
108.989
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
1.0
Statistical Significance
0.0017
Supporting Reference Compounds
70
E-value
13.3122
Botulinum neurotoxin type A structureClick to view 3D structureBotulinum neurotoxin type AP0DPI0Clostridium botulinumPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
1.0
Statistical Significance
3.30e-04
Supporting Reference Compounds
17
E-value
2.56902
Click to view 3D structureBeta tubulinQ25270Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
1.0
Statistical Significance
3.00e-05
Supporting Reference Compounds
5
E-value
0.233548
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.76
Statistical Significance
0.2199
Supporting Reference Compounds
1538
E-value
1712.22
Tubulin beta-3 chain structureClick to view 3D structureTubulin beta-3 chainQ13509HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
1.0
Statistical Significance
2.00e-05
Supporting Reference Compounds
6
E-value
0.155698
Click to view 3D structureSignal transduction protein TRAPQ7A2Q4Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.209 Low confidence
Statistical Significance
0.017
Supporting Reference Compounds
1
E-value
132.733
Click to view 3D structureSterol O-acyltransferase 2O88908Mus musculusPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.219 Low confidence
Statistical Significance
9.50e-04
Supporting Reference Compounds
3
E-value
7.39568
Proteasome subunit beta type-5 structureClick to view 3D structureProteasome subunit beta type-5P28074HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.217 Low confidence
Statistical Significance
0.1773
Supporting Reference Compounds
72
E-value
1379.96
Proteasome subunit beta type-8 structureClick to view 3D structureProteasome subunit beta type-8P28062HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.217 Low confidence
Statistical Significance
0.1279
Supporting Reference Compounds
38
E-value
995.692
Click to view 3D structureChemokine receptorQ9MYJ9Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
0.0703
Supporting Reference Compounds
1
E-value
547.28
Apoptosis regulator Bcl-2 structureClick to view 3D structureApoptosis regulator Bcl-2P10415HumansKnownNot Available
Click to view 3D structureTubulin beta-1 chainQ9H4B7HumansKnownNot Available
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansKnownNot Available
Click to view 3D structureMicrotubule-associated protein 2P11137HumansKnownNot Available
Click to view 3D structureMicrotubule-associated protein 4P27816HumansKnownNot Available
Microtubule-associated protein tau structureClick to view 3D structureMicrotubule-associated protein tauP10636HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDDB01229
HMDB IDHMDB0015360
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00002365
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPaclitaxel
Chemspider ID10368587
ChEBI ID45863
PubChem Compound ID36314
Kegg Compound IDC07394
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis Reference

Hendricus B. A. de Bont, Ruben G. G. Leenders, Johan W. Scheeren, Hidde J. Haisma, Dick de Vos, “Paclitaxel prodrugs, method for preparation as well as their use in selective chemotherapy.” U.S. Patent US5760072, issued September, 1989.

MSDSLink
General References
  1. Wall ME, Wani MC: Camptothecin and taxol: discovery to clinic--thirteenth Bruce F. Cain Memorial Award Lecture. Cancer Res. 1995 Feb 15;55(4):753-60. [PubMed: 7850785]
  2. Wani MC, Taylor HL, Wall ME, Coggon P, McPhail AT: Plant antitumor agents. VI. The isolation and structure of taxol, a novel antileukemic and antitumor agent from Taxus brevifolia. J Am Chem Soc. 1971 May 5;93(9):2325-7. [PubMed: 5553076]
  3. Fuchs DA, Johnson RK: Cytologic evidence that taxol, an antineoplastic agent from Taxus brevifolia, acts as a mitotic spindle poison. Cancer Treat Rep. 1978 Aug;62(8):1219-22. [PubMed: 688258]
  4. Saville MW, Lietzau J, Pluda JM, Feuerstein I, Odom J, Wilson WH, Humphrey RW, Feigal E, Steinberg SM, Broder S, et al.: Treatment of HIV-associated Kaposi's sarcoma with paclitaxel. Lancet. 1995 Jul 1;346(8966):26-8. [PubMed: 7603142]
  5. ABI 007. Drugs R D. 2004;5(3):155-9. [PubMed: 15139776]
  6. Gaitanis A, Staal S: Liposomal doxorubicin and nab-paclitaxel: nanoparticle cancer chemotherapy in current clinical use. Methods Mol Biol. 2010;624:385-92. doi: 10.1007/978-1-60761-609-2_26. [PubMed: 20217610]