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

General Information of Drug (ID: DR2481)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 384.6 Topological Polar Surface Area 20.2
Heavy Atom Count 28 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
439423
ChEBI ID
CHEBI:17759
CAS Number
434-16-2
Formula
C27H44O
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
InChI
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
InChIKey
UCTLRSWJYQTBFZ-DDPQNLDTSA-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
Previtamin D3 DM006987
5281058
Other reaction - Photoconversion 1 [3]
Unclear DM009999 N. A. Oxidation - Oxidationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007609 Provitamin D3 Previtamin D3 Other reaction - Photoconversion UVB [3]
MR007610 Provitamin D3 Unclear Oxidation - Oxidationn cyp124 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 124 (cyp124) DME1234 Mycobacterium tuberculosis
CP124_MYCTU
1.14.15.14
[2]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 439423)
2 Identification of Mycobacterium tuberculosis enzyme involved in vitamin D and 7-dehydrocholesterol metabolism. J Steroid Biochem Mol Biol. 2017 May;169:202-209.
3 Sun Exposure and Vitamin D

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