Summary

IMPPAT Phytochemical identifier: IMPHY011477

Phytochemical name: Eupatorin

Synonymous chemical names:
5,3'-dihydroxy-6,7,4'-trimethoxyflavone, 5,3’-dihydroxy-6,7,4’-trimethoxyflavon, eupatorin

External chemical identifiers:
CID:97214, ChEMBL:CHEMBL487402, ChEBI:136666, ZINC:ZINC000000001412, FDASRS:3J474AV6MY, SureChEMBL:SCHEMBL555597, MolPort-001-742-461

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC

InChI:
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3

InChIKey:
KLAOKWJLUQKWIF-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10OC)))O)))))cccccc6)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: Flavones

NP-Likeness score: 1.225

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Chemical structure download