Details of the Drug

General Information of Drug (ID: DMN23KT)

Drug Name

isoferulic acid

Synonyms

Isoferulic acid; 3-Hydroxy-4-methoxycinnamic acid; 537-73-5; Hesperetic acid; 25522-33-2; 3-(3-Hydroxy-4-methoxyphenyl)acrylic acid; (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid; (E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid; Isoferulate; 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-; 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid; 3-hydroxy-4-methoxy-cinnamic acid; CHEMBL233295; CHEBI:27794; QURCVMIEKCOAJU-HWKANZROSA-N; AK-88788; UNII-XSQ2K2G7MC; Cinnamic acid, 3-hydroxy-4-methoxy-; Q-100609

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

194.18

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C10H10O4
IUPAC Name: (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Canonical SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O)O
InChI: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKey: QURCVMIEKCOAJU-HWKANZROSA-N

Cross-matching ID

PubChem CID: 736186
ChEBI ID: CHEBI:27794
CAS Number: 25522-33-2
UNII: XSQ2K2G7MC
DrugBank ID: DB07109
TTD ID: D04EWW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphomevalonate kinase (PMVK)	TTXMI0C	PMVK_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7980).
2	Inhibition of rat liver mevalonate pyrophosphate decarboxylase and mevalonate phosphate kinase by phenyl and phenolic compounds. Biochem J. 1979 Jul 1;181(1):143-51.