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

General Information of Drug (ID: DR1966)
Drug Name
BRN-1980310
Synonyms
Benzo(a)pyrene, 9-hydroxy-; 9-Hydroxybenzo(a)Pyrene; Benzo[def]chrysen-9-ol; LS-40103; SCHEMBL3348130; ZINC4655178; benzo[a]pyren-9-ol; 17573-21-6; 9-Hydroxy Benzopyrene; 9-Hydroxy benzo[a]pyrene; 9-Hydroxybenzo[a]pyrene; 9-hydroxybenzo(a)pyrene, 3H-labeled; AC1L1FO7; ACM17573216; AKOS027321432; BIDD:ER0395; BRN 1980310; CCRIS 1073; CHEBI:34512; BENZO(a)PYREN-9-OL; CHEMBL351406; CTK0H8447; DTXSID20170012; FT-0669411
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 268.3 Topological Polar Surface Area 20.2
Heavy Atom Count 21 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
28598
ChEBI ID
CHEBI:34512
CAS Number
17573-21-6
Formula
C20H12O
Canonical SMILES
C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)O
InChI
1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
InChIKey
OBBBXCAFTKLFGZ-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
BRN-1980310 M1 PDM007917 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring AndFromCyProduct 1 Human
BRN-1980310 M2 PDM007918
188180
Oxidation - Aromatic hydroxylation of fused benzene ring AndFromCyProduct 1 Human
BRN-1980310 M26 PDM007942 N. A. Oxidation - Aromatic hydroxylation of fused benzene ring 1 Human
BRN-1980310 M27 PDM007943 N. A. Oxidation - Epoxidation of arene 1 Human
BRN-1980310 M28 PDM007944 N. A. Oxidation - Epoxidation of arene 1 Human
BRN-1980310 M3 PDM007919
115064
Oxidation - Hydroxylation from CyProduct 1 Human
BRN-1980310 M4 PDM007920 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
BRN-1980310 M5 PDM007921 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
BRN-1980310 M6 PDM007922 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
BRN-1980310 M7 PDM007923 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
BRN-1980310 M8 PDM007924 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
BRN-1980310 M10 PDM007926 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M11 PDM007927 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M12 PDM007928 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M13 PDM007929 N. A. Conjugation - GSH-conjugation of epoxide 2 Human
BRN-1980310 M14 PDM007930 N. A. Conjugation - GSH-conjugation of epoxide 2 Human
BRN-1980310 M15 PDM007931 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M16 PDM007932 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M17 PDM007933 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M18 PDM007934 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M19 PDM007935 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M20 PDM007936 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M21 PDM007937 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M22 PDM007938 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M23 PDM007939 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M24 PDM007940 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M25 PDM007941 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
BRN-1980310 M9 PDM007925 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Homo sapiens
UDB15_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2B17 (UGT2B17) DME0066 Homo sapiens
UDB17_HUMAN
2.4.1.17
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
UDP-glucuronosyltransferase 2B15 (UGT2B15) DME0049 Km = 0.0301 microM
UDB15_HUMAN
[2]
UDP-glucuronosyltransferase 2B17 (UGT2B17) DME0066 Km = 0.0301 microM
UDB17_HUMAN
[2]
References
1 The Human Metabolome Database for 2018. Nucleic Acids Res. 2018. Jan 4;46(D1):D608-17. (id: HMDB0062438)
2 Importance of UDP-glucuronosyltransferase 1A10 (UGT1A10) in the detoxification of polycyclic aromatic hydrocarbons: decreased glucuronidative activity of the UGT1A10139Lys isoform. Drug Metab Dispos. 2006 Jun;34(6):943-9.

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