| General Information of Drug (ID:
DR1964) |
| Drug Name |
Hydroxybenzo[a]pyrene
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| Synonyms |
Benzo[a]pyren-1-ol; 1-Hydroxybenzo(a)pyrene; 1-Hydroxybenzo[a]pyrene; 13345-23-8; 3-06-00-03808 (Beilstein Handbook Reference); AC1L19Z6; BENZO(a)PYREN-1-OL; SCHEMBL3341439; ZINC5935140; BRN 2380732; CCRIS 1070; CHEMBL1907999; CTK0H6930; DTXSID40158115
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| Indication |
Discovery agent
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Investigative
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[1]
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| Structure |
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3D MOL
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2D MOL
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| 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
- 25891
- CAS Number
-
- Formula
- C20H12O
- Canonical SMILES
- C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)O)C=C3
- InChI
- 1S/C20H12O/c21-18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11,21H
- InChIKey
- GPIRWWPRDKGKPS-UHFFFAOYSA-N
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| The Metabolic Roadmap of This Drug |
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| The Full List of Drug Metabolites (DM) of This Drug |
| DM Name |
DM ID |
PubChem ID |
Reaction |
DM Level |
REF |
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Hydroxybenzo[a]pyrene Glucuronidated metabolites
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DM006535
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N. A. |
Conjugation
-
Glucuronidation |
1 |
[2]
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| The Full List of Metabolic Reaction (MR) of This Drug |
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| Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug |
| DME Name |
DME Info |
Species |
Uniprot ID |
EC Number |
REF |
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UDP-glucuronosyltransferase 1A10 (UGT1A10)
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DME0075
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Homo sapiens
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[2]
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UDP-glucuronosyltransferase 2B15 (UGT2B15)
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DME0049
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Homo sapiens
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[2]
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UDP-glucuronosyltransferase 2B17 (UGT2B17)
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DME0066
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Homo sapiens
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[2]
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| Experimental Enzyme Kinetic Data of This Drug |
| DME Name |
DME Info |
Kinetic Data |
Uniprot ID |
REF |
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UDP-glucuronosyltransferase 2B15 (UGT2B15)
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DME0049
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Km = 0.0113 microM
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[2]
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UDP-glucuronosyltransferase 2B17 (UGT2B17)
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DME0066
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Km = 0.0113 microM
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[2]
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| References |
| 1 |
PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 25891)
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| 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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