Summary

IMPPAT Phytochemical identifier: IMPHY003586

Phytochemical name: Eupalestin

Synonymous chemical names:
5,6,7,8,5'-pentamethoxy-3',4'-methylene-dioxyflavone(eupalestin), conyzorigun, conyzorigun (=eupalestin), eupalestin

External chemical identifiers:
CID:331149

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Chemical structure information

SMILES:
COc1cc(cc2c1OCO2)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC

InChI:
InChI=1S/C21H20O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-8H,9H2,1-5H3

InChIKey:
YPFLOZZPZVKXBX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OCO5))))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.122

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Chemical structure download