Summary

IMPPAT Phytochemical identifier: IMPHY001823

Phytochemical name: Isodillapiole

Synonymous chemical names:
isodillapiole

External chemical identifiers:
CID:11435991, ChEMBL:CHEMBL1642212, ChEBI:174136, ZINC:ZINC000012362794, MolPort-005-306-483

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Chemical structure information

SMILES:
C/C=C/c1cc2OCOc2c(c1OC)OC

InChI:
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3/b5-4+

InChIKey:
OEDZKYGAFWDLGE-SNAWJCMRSA-N

DeepSMILES:
C/C=C/cccOCOc5cc9OC)))OC

Functional groups:
c/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: Polyketides

NP-Likeness score: 0.986

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Chemical structure download