Summary

IMPPAT Phytochemical identifier: IMPHY007017

Phytochemical name: Methyl 3,4,5-trimethoxycinnamate

Synonymous chemical names:
methyl 3,4,5-trimethoxy-cinnamate, methyl 3,4,5-trimethoxycinnamate

External chemical identifiers:
CID:735846, ChEMBL:CHEMBL1991500, ChEBI:86898, ZINC:ZINC000000153660, SureChEMBL:SCHEMBL2433925, MolPort-000-157-638

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Chemical structure information

SMILES:
COC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+

InChIKey:
KLXHCGFNNUQTEY-AATRIKPKSA-N

DeepSMILES:
COC=O)/C=C/cccOC))ccc6)OC)))OC

Functional groups:
c/C=C/C(=O)OC, 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: 0.528

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Chemical structure download