Summary

IMPPAT Phytochemical identifier: IMPHY005021

Phytochemical name: Hibiscetin heptamethyl ether

Synonymous chemical names:
hibiscetin heptamethyl ether

External chemical identifiers:
CID:5318050, ZINC:ZINC000002585423, SureChEMBL:SCHEMBL16894627, MolPort-005-945-034

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC

InChI:
InChI=1S/C22H24O9/c1-24-12-10-15(27-4)20(29-6)21-16(12)17(23)22(30-7)18(31-21)11-8-13(25-2)19(28-5)14(9-11)26-3/h8-10H,1-7H3

InChIKey:
AFQWYRUBZJYCIF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))coccOC))cOC))ccc6c=O)c%10OC)))))OC

Functional groups:
c=O, 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: 0.906

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Chemical structure download