Summary

IMPPAT Phytochemical identifier: IMPHY014750

Phytochemical name: 2,4,5-Trimethoxy cinnamaldehyde

Synonymous chemical names:
2,4,5-trimethoxycinnamaldehyde

External chemical identifiers:
CID:9813266, ChEMBL:CHEMBL2299416, SureChEMBL:SCHEMBL975613

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Chemical structure information

SMILES:
O=C/C=C/c1cc(OC)c(cc1OC)OC

InChI:
InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4+

InChIKey:
DNAVOCNYHNNEQI-SNAWJCMRSA-N

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

Functional groups:
c/C=C/C=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: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.632

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Chemical structure download