Summary

IMPPAT Phytochemical identifier: IMPHY006993

Phytochemical name: 3,4,5-Trimethoxycinnamic acid

Synonymous chemical names:
3,4,5-trimethoxycinnamate, 3,4,5-trimethoxycinnamic-acid

External chemical identifiers:
CID:735755, ChEMBL:CHEMBL501235, ZINC:ZINC000000152561, FDASRS:C9096D920O, SureChEMBL:SCHEMBL207441, MolPort-000-685-197

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O)cc(c1OC)OC

InChI:
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+

InChIKey:
YTFVRYKNXDADBI-SNAWJCMRSA-N

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

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

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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: 0.557

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Chemical structure download