Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001072

Phytochemical name: Isoferulic acid

Synonymous chemical names:
Isoferulic acid, isoferulate, 2-hydroxy-4-methoxy-trans-cinnamic-acid, isoferulic acid

External chemical identifiers:
CID:CID_736186, ChEMBL:CHEMBL233295, ChEBI:CHEBI:27794, ZINC:ZINC000000156055, FDASRS:XSQ2K2G7MC, SureChEMBL:SCHEMBL249041, MolPort-000-490-526

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Chemical structure information

SMILES:
COc1ccc(cc1O)/C=C/C(=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

DeepSMILES:
COcccccc6O)))/C=C/C=O)O

Functional groups:
cOC, cO, c/C=C/C(=O)O

Link to spectral information:
MSBNK-Keio_Univ-KO001212, MSBNK-Keio_Univ-KO001215, MSBNK-Keio_Univ-KO001214, MSBNK-Keio_Univ-KO001213, MSBNK-Keio_Univ-KO001211, MSBNK-BS-BS003972, MSBNK-BS-BS003971, MSBNK-BS-BS003970, MSBNK-BS-BS003969, MSBNK-BS-BS003968, MSBNK-BS-BS003967

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.908

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Chemical structure download