Summary

IMPPAT Phytochemical identifier: IMPHY010007

Phytochemical name: 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone

Synonymous chemical names:
5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone

External chemical identifiers:
CID:44259873, ChEBI:140081, ZINC:ZINC000014436923, SureChEMBL:SCHEMBL1114843

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3

InChIKey:
QDUQFPNXGXDSQJ-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)OCO5)))))))))cccccc6)OC)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCOC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCC3CC12

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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: Flavonols

NP-Likeness score: 1.568

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Chemical structure download