Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001443

Phytochemical name: Sinensetin

Synonymous chemical names:
5,6,7,3',4'-pentamethoxyflavone(sinensetin), sinensetin, Flavone,5,6,7,3' 4'-pentamethoxy, Sinensetin, Flavone, 3',4',5,6,7-pentamethoxy

External chemical identifiers:
CID:CID_145659, ChEMBL:CHEMBL226507, ChEBI:CHEBI:9159, ZINC:ZINC000001531698, FDASRS:240LNZ51AT, SureChEMBL:SCHEMBL621101, MolPort-001-741-112

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Chemical structure information

SMILES:
COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC

InChI:
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

InChIKey:
LKMNXYDUQXAUCZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))ccc=O)cco6)cccc6OC)))OC)))OC

Functional groups:
cOC, c=O, 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: Flavones

NP-Likeness score: 0.776

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Chemical structure download