Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1777)
Drug Name
NSC-303812
Synonyms
Aphidicolin; (+)-Aphidicolin; (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol; 192TJ6PP19; 38966-21-1; 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3alpha,4alpha,5alpha,17alpha)-; BRN 4689958; CCRIS 1783; CHEBI:2766; CHEMBL29711; ICI 69653; MLS000069677; NSC 234714; NSC-234714; NSC-351140; NSC234714; SMR000058538; UNII-192TJ6PP19
Indication Hyperphosphatemia [ICD11: 5C64] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 338.5 Topological Polar Surface Area 80.9
Heavy Atom Count 24 Rotatable Bond Count 2
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
457964
ChEBI ID
CHEBI:2766
CAS Number
38966-21-1
Formula
C20H34O4
Canonical SMILES
CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
InChI
1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKey
NOFOAYPPHIUXJR-APNQCZIXSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
NSC-303812 M1 PDM007703 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
NSC-303812 M2 PDM007704 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
NSC-303812 M3 PDM007705 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
NSC-303812 M4 PDM007706 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
NSC-303812 M5 PDM007707 N. A. Conjugation - Sulfation of primary alcohol 1 Human
NSC-303812 M6 PDM007708 N. A. Conjugation - Sulfation of primary alcohol 1 Human
NSC-303812 M7 PDM007709 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Effect of aphidicolin on vaccinia virus: isolation of an aphidicolin-resistant mutant. J Virol. 1984 Nov;52(2):474-82.
2 The mechanism of aphidicolin bioinactivation by rat liver in vitro systems. Xenobiotica. 1990 Mar;20(3):273-87.

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