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

General Information of Drug (ID: DR2506)
Drug Name
Hombreol
Synonyms
Dihydroandrosterone; Etiocholane-3alpha,17beta-diol; Hombreol; J34MX0M30Y; (3alpha,5alpha,17beta)-androstane-3,17-diol; 1852-53-5; 3alpha androstanediol; 3alpha,17beta-Dihydroxy-5alpha-androstane; 3alpha-androstanediol; 5-alpha-ANDROSTANE-3-alpha,17-beta-DIOL; 5a-Androstane-3a,17b-diol; 5alpha-Androstan-3alpha,17beta-diol; 5alpha-Androstane-3alpha,17beta-androstanediol; 5alpha-Androstane-3alpha,17beta-diol; BRN 2694353; CHEBI:36713; CHEMBL335062; EINECS 217-447-4; MLS000028362; NSC 9899; UNII-J34MX0M30Y
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 292.5 Topological Polar Surface Area 40.5
Heavy Atom Count 21 Rotatable Bond Count 0
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
15818
ChEBI ID
CHEBI:36713
CAS Number
1852-53-5
Formula
C19H32O2
Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
InChI
1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
CBMYJHIOYJEBSB-KHOSGYARSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
3beta-atriols DM006529 N. A. Oxidation - Hydrolyzationn 1 [2]
Androsterone DM004051
5879
Oxidation - Oxidationn 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007035 Hombreol 3beta-atriols Oxidation - Hydrolyzationn CYP7B1 [2]
MR007036 Hombreol Androsterone Oxidation - Oxidationn HSD17B11 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 7B1 (CYP7B1) DME0608 Homo sapiens
CP7B1_HUMAN
1.14.14.29
[2]
Dehydrogenase/reductase retSDR2 (HSD17B11) DME0611 Homo sapiens
DHB11_HUMAN
1.1.1.62
[3]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB01530)
2 CYP7B1-mediated metabolism of dehydroepiandrosterone and 5alpha-androstane-3beta,17beta-diol--potential role(s) for estrogen signaling. FEBS J. 2008 Apr;275(8):1778-89.
3 Transcriptional regulation of type 11 17beta-hydroxysteroid dehydrogenase expression in prostate cancer cells. Mol Cell Endocrinol. 2011 Jun 6;339(1-2):45-53.

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