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

General Information of Drug (ID: DR2602)
Drug Name
PS-3435
Synonyms
Coniferic acid; Ferulic acid; Ferulic acid, trans-; ferulate; ferulic acid; trans-Ferulic Acid; (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid; (E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; (E)-Ferulic acid; 1135-24-6; 3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid; 3-(4-Hydroxy-3-methoxyphenyl)acrylic acid; 3-methoxy-4-hydroxycinnamic acid; 4-Hydroxy-3-methoxycinnamic acid; 537-98-4; Cinnamic acid, 4-hydroxy-3-methoxy-; Cinnamic acid, 4-hydroxy-3-methoxy-, (E)-; UNII-AVM951ZWST; trans-4-Hydroxy-3-methoxycinnamic acid
Indication Fatty liver disease [ICD11: DB92] Preclinical [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 194.18 Topological Polar Surface Area 66.8
Heavy Atom Count 14 Rotatable Bond Count 3
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
445858
ChEBI ID
CHEBI:17620
CAS Number
537-98-4
TTD Drug ID
D03SLR
Formula
C10H10O4
Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)O)O
InChI
1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey
KSEBMYQBYZTDHS-HWKANZROSA-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
(2S,3S,4S,5R)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid DM006495
154699979
Conjugation - Conjugation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006985 PS-3435 (2S,3S,4S,5R)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid Conjugation - Conjugation SULT [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1287 Ralstonia solanacearum Not Available Not Available [2]
References
1 Ferulic acid ameliorates nonalcoholic fatty liver disease and modulates the gut microbiota composition in high-fat diet fed ApoE-/- mice. Biomed Pharmacother. 2019 May;113:108753.
2 Involvement of a PadR regulator PrhP on virulence of Ralstonia solanacearum by controlling detoxification of phenolic acids and type III secretion system. Mol Plant Pathol. 2019 Nov;20(11):1477-1490.
3 Ferulic Acid: therapeutic potential through its antioxidant property

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