Summary

IMPPAT Phytochemical identifier: IMPHY005552

Phytochemical name: Diferulic acid

Synonymous chemical names:
diferulic acid

External chemical identifiers:
CID:5281770, SureChEMBL:SCHEMBL20886492

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O)cc(c1O)c1cc(/C=C/C(=O)O)cc(c1O)OC

InChI:
InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+

InChIKey:
LBQZVWQOPFFQJI-GGWOSOGESA-N

DeepSMILES:
COccc/C=C/C=O)O))))ccc6O))ccc/C=C/C=O)O))))ccc6O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3), Lignans

NP Classifier Class: Cinnamic acids and derivatives, Neolignans

NP-Likeness score: 0.595

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Chemical structure download