Summary

IMPPAT Phytochemical identifier: IMPHY012889

Phytochemical name: Herbacetin 3,7,8-trimethyl ether

Synonymous chemical names:
herbacetin-3,7,8-trimethyl ether

External chemical identifiers:
CID:5748562, ChEMBL:CHEMBL165890, ZINC:ZINC000014645229

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2OC)OC)c1ccc(cc1)O

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

InChIKey:
IUKBSFKDMZKGMT-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6OC)))OC))))))))cccccc6))O

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: 1.354

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Chemical structure download