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

General Information of Drug (ID: DR2715)
Drug Name
Acetyl benzoyl
Synonyms
Acetylbenzoyl; Benzoyl methyl ketone; Benzoylacetyl; Methyl phenyl diketone; Methyl phenyl glyoxal; Methylphenylglyoxal; Phenyl methyl diketone; 1-Phenyl-1,2-propanedione; Phenylmethyldiketone; Pyruvophenone; ZB5XA3GD0I; 1,2-Propanedione, 1-phenyl-; 1-PHENYL-1,2-PROPANEDIONE; 1-Phenyl-1,2-propanedione, 98; 1-Phenyl-propane-1,2-dione; 1-Phenylpropane-1,2-dione; 1-phenyl-1,2-propandione; 3-Phenyl-2,3-propanedione; 579-07-7; AI3-23868; BVQVLAIMHVDZEL-UHFFFAOYSA-N; CCRIS 6297; CHEBI:63552; EINECS 209-435-2; FEMA No. 3226; NSC 7643; UNII-ZB5XA3GD0I
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 148.16 Topological Polar Surface Area 34.1
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
11363
ChEBI ID
CHEBI:63552
CAS Number
579-07-7
TTD Drug ID
D02TLP
Formula
C9H8O2
Canonical SMILES
CC(=O)C(=O)C1=CC=CC=C1
InChI
1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
BVQVLAIMHVDZEL-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
1-hydroxy-1-phenyl-2-propanone DM019944
92733
Reduction - Reduction 1 [3]
2-hydroxy-1-phenyl-lpropanone DM019945
101121
Reduction - Reduction 1 [3]
1-phenyl-1,2-propanediol DM001684
15825
Reduction - Reduction 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR002929 Acetyl benzoyl 1-hydroxy-1-phenyl-2-propanone Reduction - Reduction Unclear [3]
MR002930 Acetyl benzoyl 2-hydroxy-1-phenyl-lpropanone Reduction - Reduction Unclear [3]
MR002931 1-hydroxy-1-phenyl-2-propanone 1-phenyl-1,2-propanediol Reduction - Reduction Unclear [3]
MR002932 2-hydroxy-1-phenyl-lpropanone 1-phenyl-1,2-propanediol Reduction - Reduction Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1943 Saccharomyces cerevisiae Not Available Not Available [2]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 11363)
2 Gut microbiota mediates diurnal variation of acetaminophen induced acute liver injury in mice. J Hepatol. 2018 Jul;69(1):51-59.
3 Stereospecific metabolic reduction of ketones J Pharm Sci. 1982 Dec;71(12):1390-3. doi: 10.1002/jps.2600711220.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.