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

General Information of Drug (ID: DR2359)
Drug Name
Phloretic acid
Synonyms
Phloretinic acid; Hydrocinnamic acid, p-hydroxy-; 3-(4-Hydroxyphenyl)propionic acid; Phloretic acid; 3-(4-Hydroxyphenyl)propanoic acid; desaminotyrosine; Hydro-p-coumaric acid; Benzenepropanoic acid, 4-hydroxy-; Dihydro-p-coumaric acid; 4-Hydroxyphenylpropionic acid; p-Hydroxyhydrocinnamic acid; 3-(p-Hydroxyphenyl)propionic acid; 4-Hydroxybenzenepropanoic acid; p-Hydroxyphenylpropionic acid; beta-(p-Hydroxyphenyl)propionic acid; 4-HYDROXYHYDROCINNAMIC ACID; HYDROXYPHENYL PROPIONIC ACID; uHLORETIC ACID; 501-97-3
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 166.17 Topological Polar Surface Area 57.5
Heavy Atom Count 12 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
10394
ChEBI ID
CHEBI:32980
CAS Number
501-97-3
Formula
C9H10O3
Canonical SMILES
C1=CC(=CC=C1CCC(=O)O)O
InChI
1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
InChIKey
NMHMNPHRMNGLLB-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
3-Phenylpropionic acid DM003391
107
Oxidation - 2-Hydroxylation of 1,4-disubstituted benzene 1 Gut microbial environment
4-Hydroxybenzoic acid DM004023
135
Oxidation - beta-Oxidation of carboxylic acid 1 Gut microbial environment
Phloretic acid M1 PDM007614
49844036
Reduction - 3'-Dehydroxylation of substituted benzene 1 Human
Phloretic acid M3 PDM007616
577651
Conjugation - Glycine conjugation 1 Human
Phloretic acid M4 PDM007617
131831702
Conjugation - Aromatic OH-glucuronidation 1 Human
Phloretic acid M5 PDM007618 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
Phloretic acid M6 PDM007619 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
Unclear metabolic mechanism (DME-unclear) DME1257 Bifidobacterium longum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1277 Lactobacillus rhamnosus Not Available Not Available [2]
References
1 Simulated weightlessness perturbs the intestinal metabolomic profile of rats. Front Physiol. 2019 Oct 15;10:1279.
2 Catabolism of citrus flavanones by the probiotics Bifidobacterium longum and Lactobacillus rhamnosus. Eur J Nutr. 2018 Feb;57(1):231-242.

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