Summary

IMPPAT Phytochemical identifier: IMPHY010036

Phytochemical name: Dracunculin

Synonymous chemical names:
6-methoxy-7,8-methylene-dioxycoumarin

External chemical identifiers:
CID:5319474, ZINC:ZINC000002566154

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2c2c1OCO2

InChI:
InChI=1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3

InChIKey:
GHIKZCCKJTXOGO-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OCO5

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)OCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCOC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.225

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Chemical structure download