Details of the Drug

General Information of Drug (ID: DM6IEKW)

Drug Name
Hydroxy-cholesten-one
Synonyms
A-Hydroxy-4-cholesten-3-one; Cholest-4-en-7alpha-ol-3-one; 7 Alpha-hydroxy-4-cholesten-3-one; (7; (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; 3862-25-7; 4-Cholesten-7-alpha-ol-3-one; 7-Hydroxycholest-4-en-3-one; 7a-hydroxy-cholestene-3-one; 7alpha-Hydroxy-4-cholesten-3-one; 7alpha-Hydroxycholest-4-en-3-one; A)-7-Hydroxycholest-4-en-3-one
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 400.6
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H44O2
IUPAC Name
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C
InChI
IOIZWEJGGCZDOL-RQDYSCIWSA-N
InChIKey
1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
Cross-matching ID
PubChem CID
123743
ChEBI ID
CHEBI:17899
CAS Number
3862-25-7
INTEDE ID
DR0023

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aldo-keto reductase 1D1 (AKR1D1)
Main DME 		DEVON3M AK1D1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The effect of disease associated point mutations on 5-beta-reductase (AKR1D1) enzyme function. Chem Biol Interact. 2011 May 30;191(1-3):250-4.