Summary

IMPPAT Phytochemical identifier: IMPHY006092

Phytochemical name: Coniferyl benzoate

Synonymous chemical names:
coniferyl-benzoate

External chemical identifiers:
CID:6441293, ChEBI:86598, ZINC:ZINC000005999073, SureChEMBL:SCHEMBL19751387

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Chemical structure information

SMILES:
COc1cc(/C=C/COC(=O)c2ccccc2)ccc1O

InChI:
InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+

InChIKey:
LAAPRQODJPXAHC-AATRIKPKSA-N

DeepSMILES:
COccc/C=C/COC=O)cccccc6)))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OCCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic 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: 0.522

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Chemical structure download