Summary

IMPPAT Phytochemical identifier: IMPHY000850

Phytochemical name: (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal

Synonymous chemical names:
(z)-3-(2,4,5-trimethoxyphenyl)-2-propenal, (z)3-(2,4,5-trimethoxyphenyl)-2-propenal, z-3-(2,4,5-trimethoxyphenyl)-2-propenal

External chemical identifiers:
CID:46906714, ChEMBL:CHEMBL1163242, ChEBI:174139, ZINC:ZINC000014822195

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Chemical structure information

SMILES:
O=C/C=Cc1cc(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-PLNGDYQASA-N

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

Functional groups:
c/C=CC=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