Caspofungin (CED0002599)

Record Information
Version1.0
Creation Date2016-05-25 18:20:59 UTC
Update Date2026-05-14 16:41:03 UTC
SynCED IDCED0002599
Secondary Accession Numbers
  • CHEM022126
Identification
Common NameCaspofungin
ClassSmall Molecule
Description
Caspofungin is an organic compound with the formula C52H88N10O15. Caspofungin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,093 g/mol, Caspofungin is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as an antimycotic, with intravenous administration as the recorded route of exposure. In terms of biological activity, Caspofungin acts as an inhibitor or modulator of two recorded protein targets: 1,3-beta-glucan synthase component GSC2 and 1,3-beta-glucan synthase component FKS1 (fksA).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
CancidasKegg
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-Amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidateGenerator
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-Hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidateGenerator
Caspofungin MSDMeSH
CaspofunginMeSH
Caspofungin acetateMeSH
Chemical FormulaC52H88N10O15
Average Molecular Mass1093.331 g/mol
Monoisotopic Mass1092.643 g/mol
CAS Registry Number179463-17-3
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid
Traditional NameN-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid
SMILES[H]C(C)(CC)CC([H])(C)CCCCCCCCC(O)=N[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(NCCN)N=C(O)[C@@]2([H])N(CC[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[C@@]([H])(C)O)[C@]([H])(O)[C@@]([H])(O)C1=CC=C(O)C=C1)[C@]([H])(O)CCN
InChI IdentifierInChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1
InChI KeyJYIKNQVWKBUSNH-OGZDCFRISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • 14-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
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 Solubility0.088 g/LALOGPS
logP0.67ALOGPS
logP-4.9ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)9.94ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area429.48 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity281.39 m³·mol⁻¹ChemAxon
Polarizability116.46 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000010-62a171843c6950bd3bd9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9100000010-6f81e859a1317f24cf79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-6943322101-46b0a13b59e118092f5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000001-d14c343c39162069a44cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000003-7df2c12229fbb468e0ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01p9-9623017031-469e984fb9188f1a49e3Not AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot 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
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000348Antimycotics?Antimycotics are synthetic chemicals used to prevent or treat fungal infections.Healthcare, pharmaceuticals & veterinary productsNot 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
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
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.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
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
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
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
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
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
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureBeta-1,3-glucan synthaseO13383Candida albicansPredicted (SEA)
Prediction Confidence Score
0.405
Applicability Domain
0.531
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Click to view 3D structure1,3-beta-glucan synthaseF5BCZ9Candida glabrataPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.385
Statistical Significance
8.00e-05
Supporting Reference Compounds
1
E-value
0.622794
Click to view 3D structure1,3-beta-glucan synthase component GSC2P40989Baker's yeastPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.356
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Click to view 3D structureBeta-1,3-glucan synthaseO13428Candida albicansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.28 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
10.9767
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.531
Statistical Significance
0.2635
Supporting Reference Compounds
126
E-value
2051.33
T-cell surface antigen CD2 structureClick to view 3D structureT-cell surface antigen CD2P06729HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.201 Low confidence
Statistical Significance
0.0114
Supporting Reference Compounds
1
E-value
88.9817
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.198 Low confidence
Statistical Significance
0.4647
Supporting Reference Compounds
229
E-value
3617.34
Glutamate receptor ionotropic, NMDA 2B structureClick to view 3D structureGlutamate receptor ionotropic, NMDA 2BQ13224HumansPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.198 Low confidence
Statistical Significance
0.2512
Supporting Reference Compounds
54
E-value
1955.88
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.198 Low confidence
Statistical Significance
0.3346
Supporting Reference Compounds
110
E-value
2604.99
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.198 Low confidence
Statistical Significance
0.8289
Supporting Reference Compounds
487
E-value
6453.23
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.198 Low confidence
Statistical Significance
0.8957
Supporting Reference Compounds
686
E-value
6972.88
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.198 Low confidence
Statistical Significance
0.8908
Supporting Reference Compounds
953
E-value
6934.89
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.198 Low confidence
Statistical Significance
0.7786
Supporting Reference Compounds
376
E-value
6061.26
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.197 Low confidence
Statistical Significance
0.374
Supporting Reference Compounds
186
E-value
2911.64
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.197 Low confidence
Statistical Significance
0.4374
Supporting Reference Compounds
199
E-value
3404.89
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.198 Low confidence
Statistical Significance
0.9054
Supporting Reference Compounds
823
E-value
7048.23
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.198 Low confidence
Statistical Significance
0.9138
Supporting Reference Compounds
955
E-value
7113.78
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.198 Low confidence
Statistical Significance
0.8279
Supporting Reference Compounds
536
E-value
6445.29
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.198 Low confidence
Statistical Significance
0.8498
Supporting Reference Compounds
565
E-value
6615.7
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P20789Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.197 Low confidence
Statistical Significance
0.0477
Supporting Reference Compounds
7
E-value
371.341
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.187 Low confidence
Statistical Significance
0.3159
Supporting Reference Compounds
166
E-value
2459.02
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.198 Low confidence
Statistical Significance
0.857
Supporting Reference Compounds
527
E-value
6672.07
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.185 Low confidence
Statistical Significance
0.8003
Supporting Reference Compounds
427
E-value
6230.58
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.185 Low confidence
Statistical Significance
0.4629
Supporting Reference Compounds
229
E-value
3603.33
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.185 Low confidence
Statistical Significance
0.2852
Supporting Reference Compounds
66
E-value
2220.49
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID2826718
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available