Summary

IMPPAT Phytochemical identifier: IMPHY005477

Phytochemical name: Chrysosplenetin

Synonymous chemical names:
chrysosplenetin, chrysosplenetin b, quercetagetin-3,6,7,3'-tetramethyl ether

External chemical identifiers:
CID:5281608, ChEMBL:CHEMBL33256, ChEBI:3689, ZINC:ZINC000005999141, FDASRS:9AA5Z8PMYE, SureChEMBL:SCHEMBL2369883, MolPort-005-944-718

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Chemical structure information

SMILES:
COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)OC

InChI:
InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

InChIKey:
NBVTYGIYKCPHQN-UHFFFAOYSA-N

DeepSMILES:
COcccoccccccc6)OC)))O)))))cc=O)c6cc%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: 1.283

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Chemical structure download