Summary

IMPPAT Phytochemical identifier: IMPHY002586

Phytochemical name: Gossypetin hexamethyl ether

Synonymous chemical names:
hexa-me ether-gossypetin

External chemical identifiers:
CID:146093, ChEBI:175984, ZINC:ZINC000006018678, SureChEMBL:SCHEMBL988273

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Chemical structure information

SMILES:
COc1cc(ccc1OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC

InChI:
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3

InChIKey:
XBZIUXVIWRAJKB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))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: 0.876

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Chemical structure download