Details of the Drug

General Information of Drug (ID: DM43ABN)

Drug Name
Provitamin D3
Synonyms
Cholesta-5,7-dien-3-ol; Cholesta-5,7-dien-3-ol, (3b)-; Cholesta-5,7-dien-3beta-ol; Dehydrocholesterin; Dehydrocholesterol; Provitamin D3; UCTLRSWJYQTBFZ-DDPQNLDTSA-N; delta5,7-Cholesterol; delta7-Cholesterol; (-)-7-Dehydrocholesterol; (3beta)-Cholesta-5,7-dien-3-ol; 434-16-2; 5,7-Cholestadien-3-beta-ol; 5,7-Cholestandien-3beta-ol; 5,7-cholestadien-3beta-ol; 7,8-Didehydrocholesterol; 7-DHC; 7-Dehydrocholesterin; 7-Dehydrocholesterol; 7-dehydro-cholesterol; CHEBI:17759; NSC 18159; BK1IU07GKF; UNII-BK1IU07GKF
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 384.6
Logarithm of the Partition Coefficient (xlogp) 8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C27H44O
IUPAC Name
(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
InChI
UCTLRSWJYQTBFZ-DDPQNLDTSA-N
InChIKey
1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
Cross-matching ID
PubChem CID
439423
ChEBI ID
CHEBI:17759
CAS Number
434-16-2
INTEDE ID
DR2481

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 124 (cyp124)
Main DME 		DE28NZ9 CP124_MYCTU Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
7-dehydrocholesterol reductase (DHCR7) OTLILBUI DHCR7_HUMAN Regulation of Drug Effects [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of Mycobacterium tuberculosis enzyme involved in vitamin D and 7-dehydrocholesterol metabolism. J Steroid Biochem Mol Biol. 2017 May;169:202-209.
2 Development and characterization of a hypomorphic Smith-Lemli-Opitz syndrome mouse model and efficacy of simvastatin therapy. Hum Mol Genet. 2006 Mar 15;15(6):839-51. doi: 10.1093/hmg/ddl003. Epub 2006 Jan 30.