Summary

IMPPAT Phytochemical identifier: IMPHY001553

Phytochemical name: Cinnamyl cinnamate

Synonymous chemical names:
cinnamyl cinnamate, cinnamyl cinnamate (styracin), cinnamyl-cinnamate

External chemical identifiers:
CID:1550890, ChEMBL:CHEMBL1095954, ZINC:ZINC000001677825, FDASRS:F1438569N2, SureChEMBL:SCHEMBL112365, MolPort-002-129-968

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Chemical structure information

SMILES:
O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1

InChI:
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+

InChIKey:
NQBWNECTZUOWID-MZXMXVKLSA-N

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

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Cinnamic acid esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.461

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Chemical structure download