Details of the Drug

General Information of Drug (ID: DMZYB3S)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H32O2
IUPAC Name
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Canonical SMILES
CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
InChI
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
Cross-matching ID
PubChem CID
15818
ChEBI ID
CHEMBL335062
CAS Number
1852-53-5
UNII
J34MX0M30Y
DrugBank ID
DB01530
INTEDE ID
DR2506
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 7B1 (CYP7B1) DE36TMY CP7B1_HUMAN Substrate [1]
Dehydrogenase/reductase retSDR2 (HSD17B11) DEPFD73 DHB11_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.
2 Transcriptional regulation of type 11 17beta-hydroxysteroid dehydrogenase expression in prostate cancer cells. Mol Cell Endocrinol. 2011 Jun 6;339(1-2):45-53.