Gallocatechin (CED0004152)

Record Information
Version1.0
Creation Date2016-05-26 02:51:45 UTC
Update Date2026-04-06 02:02:12 UTC
SynCED IDCED0004152
Secondary Accession Numbers
  • CHEM031710
Identification
Common NameGallocatechin
ClassSmall Molecule
Description
Gallocatechin is an organic compound with the chemical formula C15H14O7 and an average molecular weight of 306.27 g/mol. Gallocatechin belongs to the flavans, a subclass of flavonoids within the organic compounds. It is further categorized under the superclass of phenylpropanoids and polyketides. This compound has been identified in or released from 18 recorded sources across several diverse sectors. Within the food, food processing and cookware sector, it is associated with food packaging, the preparation of vinegar, the preparation of wort, the preparation of wine or sparkling wine, and fermentation processes for beer. In the electrical and electronic equipment sector, it is linked to batteries, capacitors, printed circuit boards, wires and cables, and cell phones. Its presence is also recorded in the textiles, leather and furnishings sector, specifically regarding carpets, rugs, and synthetic textiles. Additionally, it is found in lubricants within the energy, oil and gas and industrial manufacturing and chemical processing sectors, as well as in medical devices within the healthcare, pharmaceuticals and veterinary products sector, and two other sectors. Recorded routes of exposure for gallocatechin include oral, inhalation, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
Synonyms
ValueSource
(+)-GallocatecholChEBI
(2R,3S)-(+)-GallocatechinChEBI
(2R,3S)-Flavan-3,3',4',5,5',7-hexolChEBI
(2R,3S)-Flavan-3,5,7,3',4',5'-hexolChEBI
(2R,3S)-GallocatechinChEBI
GallocatechinChEBI
GallocatecholKegg
EpigallocatechinMeSH
EpigallocatecholMeSH
Gallocatechol, (2R-cis)-isomerMeSH
Gallocatechol, (2R-trans)-isomerMeSH
Gallocatechol, (2S-trans)-isomerMeSH
(+)-trans-3,3',4',5,5',7-HexahydroxyflavanHMDB
CasuarinHMDB
d-GallocatechinHMDB
(2R,3S)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triolPhytoBank
(+)-GallocatechinPhytoBank
NSC 674038PhytoBank
d-GallocatecholPhytoBank
Chemical FormulaC15H14O7
Average Molecular Mass306.270 g/mol
Monoisotopic Mass306.074 g/mol
CAS Registry Number970-73-0
IUPAC Name(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Traditional Name(+)-gallocatechin
SMILESO[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
InChI KeyXMOCLSLCDHWDHP-SWLSCSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentEpigallocatechins
Alternative Parents
Substituents
  • Epigallocatechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Pyrogallol derivative
  • Benzenetriol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.87 g/LALOGPS
logP0.71ALOGPS
logP1.49ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.73ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area130.61 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity75.98 m³·mol⁻¹ChemAxon
Polarizability29.03 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-000i-0940000000-7217377fccff4c30649eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0udi-3110049000-8b1040defcae8063c769Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002r-0900000000-c1cd10a5867d444bd1d3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00n0-0910000000-06ff48cb1edb79736edeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0019000000-83d961b9674b7b1b2a65Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00p0-0941000000-47f58a4dd33c3125d051Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-0729000000-fffbd456b9b51c7d0274Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0911000000-203a6a86214265bc09e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00ds-2900000000-023b154fc2d731ecee10Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0219000000-db1826421845ecab1485Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05n0-0922000000-86fb5a0b2fc660815604Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-2910000000-2375ce05cd5da757763cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0019000000-b20f152234d6d77dcaa2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0894000000-05dea610b2f972a7651eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1930000000-7c643c8857e1259ab4fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0029000000-3578b95ca9c1d3f41df2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05n0-0902000000-291e12c32e9cfe57384bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1920000000-c1afce079042673ae394Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6495.0 Log mg/kg [3700:12000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
DNA DamageHas Therapeutic Effect OnNot AvailableNot AvailablePMC11506649
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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
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
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
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
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.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
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.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
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
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.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
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.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
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01151FruitsFood, food processing & cookwarePMC10574057 , PMC11402117
CEDs01223Green TeaFood, food processing & cookwarePMC8617744
CEDs01328Tea LeavesFood, food processing & cookwarePMC10095724
CEDs01337Green Tea ExtractFood, food processing & cookwarePMC9056003
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)
Prediction Confidence Score
0.787
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
38
E-value
0.0778492
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)
Prediction Confidence Score
0.706
Applicability Domain
1.0
Statistical Significance
3.00e-05
Supporting Reference Compounds
163
E-value
0.233548
Click to view 3D structureEnoyl-acyl-carrier protein reductaseQ965D5Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.642
Applicability Domain
1.0
Statistical Significance
3.00e-05
Supporting Reference Compounds
18
E-value
0.233548
DNA repair protein RAD52 homolog structureClick to view 3D structureDNA repair protein RAD52 homologP43351HumansPredicted (SEA)
Prediction Confidence Score
0.614
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
17
E-value
0.0778492
Click to view 3D structureAlpha-(1,3)-fucosyltransferase 4P22083HumansPredicted (SEA)
Prediction Confidence Score
0.596
Applicability Domain
0.596
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
3-oxoacyl-(Acyl-carrier protein) reductase structureClick to view 3D structure3-oxoacyl-(Acyl-carrier protein) reductaseQ8I2S7Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.596
Applicability Domain
0.596
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Latent membrane protein 1 structureClick to view 3D structureLatent membrane protein 1P03230HHV-4Predicted (SEA)
Prediction Confidence Score
0.596
Applicability Domain
0.596
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.563
Applicability Domain
0.596
Statistical Significance
0.0016
Supporting Reference Compounds
906
E-value
12.4559
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseP11412Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.553
Applicability Domain
0.596
Statistical Significance
4.00e-05
Supporting Reference Compounds
4
E-value
0.311397
Proteasome subunit beta type-5 structureClick to view 3D structureProteasome subunit beta type-5P28074HumansPredicted (SEA)
Prediction Confidence Score
0.493
Applicability Domain
0.596
Statistical Significance
7.40e-04
Supporting Reference Compounds
72
E-value
5.76084
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseQ965D7Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.493
Applicability Domain
0.596
Statistical Significance
8.00e-05
Supporting Reference Compounds
13
E-value
0.622794
Click to view 3D structure3-oxoacyl-acyl-carrier protein reductaseQ965D6Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.484
Applicability Domain
0.596
Statistical Significance
8.00e-05
Supporting Reference Compounds
12
E-value
0.622794
Pyruvate kinase PKM structureClick to view 3D structurePyruvate kinase PKMP14618HumansPredicted (SEA)
Prediction Confidence Score
0.479
Applicability Domain
0.744
Statistical Significance
7.00e-05
Supporting Reference Compounds
29
E-value
0.544945
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.464
Applicability Domain
0.744
Statistical Significance
0.0012
Supporting Reference Compounds
109
E-value
9.41976
6-phosphogluconate dehydrogenase, decarboxylating structureClick to view 3D structure6-phosphogluconate dehydrogenase, decarboxylatingP52209HumansPredicted (SEA)
Prediction Confidence Score
0.455
Applicability Domain
0.596
Statistical Significance
4.00e-05
Supporting Reference Compounds
10
E-value
0.311397
Click to view 3D structureArginaseO96394Leishmania amazonensisPredicted (SEA)
Prediction Confidence Score
0.433
Applicability Domain
0.744
Statistical Significance
1.00e-04
Supporting Reference Compounds
10
E-value
0.778492
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.744
Statistical Significance
0.0047
Supporting Reference Compounds
472
E-value
36.9005
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.744
Statistical Significance
0.0022
Supporting Reference Compounds
242
E-value
16.8154
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.744
Statistical Significance
0.0034
Supporting Reference Compounds
332
E-value
26.7023
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.744
Statistical Significance
0.0043
Supporting Reference Compounds
407
E-value
33.7866
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.744
Statistical Significance
0.0014
Supporting Reference Compounds
193
E-value
11.1324
Hepatocyte growth factor receptor structureClick to view 3D structureHepatocyte growth factor receptorP08581HumansPredicted (SEA)
Prediction Confidence Score
0.428
Applicability Domain
0.596
Statistical Significance
0.0129
Supporting Reference Compounds
934
E-value
100.192
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.411
Applicability Domain
0.744
Statistical Significance
9.10e-04
Supporting Reference Compounds
106
E-value
7.08428
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.596
Statistical Significance
0.0077
Supporting Reference Compounds
400
E-value
60.1774
Apoptosis regulator Bcl-2 structureClick to view 3D structureApoptosis regulator Bcl-2P10415HumansPredicted (SEA)
Prediction Confidence Score
0.4
Applicability Domain
0.596
Statistical Significance
0.0023
Supporting Reference Compounds
64
E-value
18.2167
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0038365
FooDB IDFDB017705
Phenol Explorer ID126
KNApSAcK IDC00008817 C00035626
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID58594
ChEBI ID31018
PubChem Compound ID65084
Kegg Compound IDC12127
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available