Summary

IMPPAT Phytochemical identifier: IMPHY006260

Phytochemical name: 3-(3,4-Dihydroxyphenyl)-2-oxopropyl caffeate

Synonymous chemical names:
petasiphenol

External chemical identifiers:
CID:6438779

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Chemical structure information

SMILES:
O=C(/C=C/c1ccc(c(c1)O)O)OCC(=O)Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C18H16O7/c19-13(7-12-2-5-15(21)17(23)9-12)10-25-18(24)6-3-11-1-4-14(20)16(22)8-11/h1-6,8-9,20-23H,7,10H2/b6-3+

InChIKey:
VMNHBRAHVFOYGK-ZZXKWVIFSA-N

DeepSMILES:
O=C/C=C/cccccc6)O))O)))))))OCC=O)Ccccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COC(=O)C=Cc1ccccc1)Cc1ccccc1

Scaffold Graph/Node level:
OC(COC(O)CCC1CCCCC1)CC1CCCCC1

Scaffold Graph level:
CC(CCC(C)CC1CCCCC1)CCC1CCCCC1

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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: 0.672

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Chemical structure download