Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011634

Phytochemical name: 3,4-Dimethoxycinnamic acid

Synonymous chemical names:
3,4-dimethoxycinnamic-acid, 3,4-di-o-methylcaffeic acid, 3,4-dimethoxycinnamic acid, 3,4-di-O-methylcaffeic acid

External chemical identifiers:
CID:CID_717531, ChEMBL:CHEMBL320295, ChEBI:CHEBI:86549, ZINC:ZINC000000116202, FDASRS:BVZ841PVJL, SureChEMBL:SCHEMBL81317, MolPort-000-489-707

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O)ccc1OC

InChI:
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

InChIKey:
HJBWJAPEBGSQPR-GQCTYLIASA-N

DeepSMILES:
COccc/C=C/C=O)O))))ccc6OC

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS076002, MSBNK-RIKEN_ReSpect-PS076001, MSBNK-RIKEN-PR100329, MSBNK-RIKEN-PR040229, MSBNK-RIKEN_ReSpect-PS076003, MSBNK-RIKEN-PR040227, MSBNK-RIKEN-PR040226, MSBNK-RIKEN-PR040225, MSBNK-RIKEN-PR040228

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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: 0.416

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Chemical structure download