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

General Information of Drug (ID: DR1965)
Drug Name
Hydroxybenzo(a)pyrene
Synonyms
3-Hydroxybenzo(a)pyrene; Benzo(a)pyrene, 3-hydroxy-; Benzo[def]chrysen-3-ol; Benzo[pqr]tetraphen-3-ol; SCHEMBL145489; benzo[a]pyren-3-ol; 13345-21-6; 3-Hydroxy Benzopyrene; 3-Hydroxy benzo[a]pyrene; 3-Hydroxy-3,4-benzo[a]pyrene; 3-Hydroxybenzo[a]pyrene; 3-hydroxybenz[a]pyrene; 4-06-00-05133 (Beilstein Handbook Reference); 672ICH1Q4L; 8-Hydroxy-3,4-benzpyrene; BENZO(a)PYREN-3-OL; AC1L19Z3; BIDD:ER0040; BP-3-Hydroxy; BRN 2333868; CCRIS 1071; CHEBI:34337; CHEMBL8020; CTK0H7534; DTXSID7038319; UNII-672ICH1Q4L
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
25890
ChEBI ID
CHEBI:34337
CAS Number
13345-21-6
Formula
C20H12O
Canonical SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O
InChI
1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
InChIKey
SPUUWWRWIAEPDB-UHFFFAOYSA-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
Hydroxybenzo(a)pyrene Glucuronidated metabolites DM006534 N. A. Conjugation - Glucuronidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007041 Hydroxybenzo(a)pyrene Hydroxybenzo(a)pyrene Glucuronidated metabolites Conjugation - Glucuronidation UGT1A10 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A10 (UGT1A10) DME0075 Homo sapiens
UD110_HUMAN
2.4.1.17
[2]
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 = 0.0097 microM
UDB15_HUMAN
[2]
UDP-glucuronosyltransferase 2B17 (UGT2B17) DME0066 Km = 0.0097 microM
UDB17_HUMAN
[2]
References
1 Relevance of urinary 3-hydroxybenzo(a)pyrene and 1-hydroxypyrene to assess exposure to carcinogenic polycyclic aromatic hydrocarbon mixtures in metallurgy workers. Ann Occup Hyg. 2014 Jun;58(5):579-90.
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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