Summary

IMPPAT Phytochemical identifier: IMPHY006517

Phytochemical name: Dillapional

Synonymous chemical names:
dillapional

External chemical identifiers:
CID:5458880, ChEMBL:CHEMBL1983011, ChEBI:172477, ZINC:ZINC000001587154, SureChEMBL:SCHEMBL7191379

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Chemical structure information

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

InChI:
InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3+

InChIKey:
UQBPCDWQJZVCPU-ONEGZZNKSA-N

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

Functional groups:
c/C=C/C=O, 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: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.144

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Chemical structure download