Summary

IMPPAT Phytochemical identifier: IMPHY005142

Phytochemical name: Illicinole

Synonymous chemical names:
illicinole

External chemical identifiers:
CID:16729375, ZINC:ZINC000014680204

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Chemical structure information

SMILES:
C=CCc1cc2OCOc2cc1OCC=C(C)C

InChI:
InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3

InChIKey:
ZVLUSCHAEWICMZ-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOCOc5cc9OCC=CC)C

Functional groups:
C=CC, CC=C(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.059

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Chemical structure download