Summary

IMPPAT Phytochemical identifier: IMPHY004379

Phytochemical name: Chrysosplenol D

Synonymous chemical names:
chrysosplenol d, chrysosplenol, d, quercetagetin-3,6,7-trimethyl ether

External chemical identifiers:
CID:5280699, ChEMBL:CHEMBL491366, ChEBI:18016, ZINC:ZINC000006017650, SureChEMBL:SCHEMBL11133546, MolPort-000-767-868

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O

InChI:
InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3

InChIKey:
BYWLLSQTJBXAPV-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6)O))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: 1.413

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Chemical structure download