Summary

IMPPAT Phytochemical identifier: IMPHY005012

Phytochemical name: Ethyl caffeate

Synonymous chemical names:
ethyl caffeate, ethylcaffeate

External chemical identifiers:
CID:5317238, ChEMBL:CHEMBL17347, ChEBI:69656, ZINC:ZINC000001614326, FDASRS:76GBB1JU5Y, SureChEMBL:SCHEMBL782032, MolPort-004-787-195

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Chemical structure information

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

InChI:
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+

InChIKey:
WDKYDMULARNCIS-GQCTYLIASA-N

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

Functional groups:
c/C=C/C(=O)OC, 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: 0.809

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Chemical structure download