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

General Information of Drug (ID: DR1998)
Drug Name
BRN-0471734
Synonyms
Benzaldehyde-4-carboxylic acid; Benzoic acid, 4-formyl-; GOUHYARYYWKXHS-UHFFFAOYSA-N; PubChem8075; Terephthalaldehydic acid; Terephthaldehydic acid; UES4QRK36E; p-Carboxybenzaldehyde; p-Formylbenzoic acid; 4-Carboxybenzaladehyde; 4-Carboxybenzaldehyde; 4-Carboxybenzaldehyde, 96%; 4-FORMYLBENZOIC ACID; 4-Formyl-benzoic acid; 4-FormylbenzoicAcid; 4-carboxybenzaldehyd; 4-formyl benzoic acid; 4carboxybenzaldehyde; 4formyl-benzoic acid; 619-66-9; EINECS 210-607-4; HSDB 5719; MFCD00006951; NSC 15797; UNII-UES4QRK36E
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 150.13 Topological Polar Surface Area 54.4
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
12088
CAS Number
619-66-9
Formula
C8H6O3
Canonical SMILES
C1=CC(=CC=C1C=O)C(=O)O
InChI
1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey
GOUHYARYYWKXHS-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-0471734 M1 PDM007531
76360
Reduction - Reduction of aldehyde 1 Human
BRN-0471734 M2 PDM007532
22416364
Oxidation - Dehydrogenation of benzaldehyde 1 Human
BRN-0471734 M3 PDM007533 N. A. Conjugation - Glycine conjugation 1 Human
BRN-0471734 M4 PDM007534 N. A. Conjugation - O-Glucuronidation of aromatic acid 1 Human
BRN-0471734 M5 PDM007535 N. A. Conjugation - Carnitine conjugation 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldo-keto reductase 1A1 (AKR1A1) DME0098 Homo sapiens
AK1A1_HUMAN
1.1.1.2
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Aldo-keto reductase 1A1 (AKR1A1) DME0098 Km = 0.038 microM
AK1A1_HUMAN
[2]
References
1 Rational substrate and enzyme engineering of transketolase for aromatics. Org Biomol Chem. 2012 Dec 7;10(45):9021-9.
2 The C-terminal loop of aldehyde reductase determines the substrate and inhibitor specificity. Biochemistry. 1996 Nov 12;35(45):14276-80.

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