Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009399

Phytochemical name: 5-(6,7-Dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one

Synonymous chemical names:
euphorbetin, Euphorbetin

External chemical identifiers:
CID:CID_5317297, ZINC:ZINC000015210676, SureChEMBL:SCHEMBL18172254

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc(c(c2c1c(O)c(O)cc2c1ccc(=O)o2)O)O

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

InChIKey:
MFAPGDLENWJYSK-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6ccO)cO)ccc6ccc=O)o6)))))))))))O))O

Functional groups:
c=O, coc, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(-c3cccc4oc(=O)ccc34)cccc2o1

Scaffold Graph/Node level:
OC1CCC2C(CCCC2C2CCCC3OC(O)CCC32)O1

Scaffold Graph level:
CC1CCC2C(CCCC2C2CCCC3CC(C)CCC32)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: 0.746

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Chemical structure download