Summary

IMPPAT Phytochemical identifier: IMPHY005836

Phytochemical name: Methyl caffeic acid

Synonymous chemical names:
methyl caffeic acid

External chemical identifiers:
CID:55255958, SureChEMBL:SCHEMBL2535852

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Chemical structure information

SMILES:
OC(=O)/C(=C/c1ccc(c(c1)O)O)/C

InChI:
InChI=1S/C10H10O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5,11-12H,1H3,(H,13,14)/b6-4+

InChIKey:
DEOQAXQDXRMPMZ-GQCTYLIASA-N

DeepSMILES:
OC=O)/C=C/cccccc6)O))O))))))/C

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

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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: 1.173

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Chemical structure download