Summary

IMPPAT Phytochemical identifier: IMPHY013176

Phytochemical name: Benzyl isoferulate

Synonymous chemical names:
benzyl isoferulate

External chemical identifiers:
CID:14151009, SureChEMBL:SCHEMBL16155888

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Chemical structure information

SMILES:
COc1ccc(cc1O)/C=C/C(=O)OCc1ccccc1

InChI:
InChI=1S/C17H16O4/c1-20-16-9-7-13(11-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+

InChIKey:
URLDLSRJTIJNGH-CSKARUKUSA-N

DeepSMILES:
COcccccc6O)))/C=C/C=O)OCcccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)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: 0.42

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Chemical structure download