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
• #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: CBMYJHIOYJEBSB-KHOSGYARSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 15818
  ChEBI ID: CHEBI:36713
  CAS Number: 1852-53-5
  DrugBank ID: DB01530
  INTEDE ID: DR2506

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]

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.