Summary

IMPPAT Phytochemical identifier: IMPHY008446

Phytochemical name: Isoeuphorbetin

Synonymous chemical names:
isoeuphorbetin

External chemical identifiers:
CID:71438018, ZINC:ZINC000014559664, MolPort-046-861-461

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc(c(c2c1c(O)c(O)cc2c1oc(=O)cc2)O)O

InChI:
InChI=1S/C18H10O8/c19-9-5-7-1-3-13(22)26-18(7)15(17(9)24)14-8-2-4-12(21)25-11(8)6-10(20)16(14)23/h1-6,19-20,23-24H

InChIKey:
MCLQXBHUUFURBK-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6ccO)cO)ccc6oc=O)cc6)))))))))))O))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(-c3cccc4ccc(=O)oc34)cccc2o1

Scaffold Graph/Node level:
OC1CCC2C(CCCC2C2CCCC3CCC(O)OC32)O1

Scaffold Graph level:
CC1CCC2C(CCCC2C2CCCC3CCC(C)CC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.038

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Chemical structure download