Summary

IMPPAT Phytochemical identifier: IMPHY005031

Phytochemical name: 5-Hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

Synonymous chemical names:
3,4,6,7-tetra-me ether-3,4,5,6,7-pentahydroxyflavone

External chemical identifiers:
CID:5318355, ChEMBL:CHEMBL521934, ZINC:ZINC000006018463, SureChEMBL:SCHEMBL5073336

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC

InChI:
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3

InChIKey:
ADNCDMHZHONBRR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccOC))ccc6c=O)c%10OC)))))O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)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: Flavonols

NP-Likeness score: 1.024

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Chemical structure download