Summary

IMPPAT Phytochemical identifier: IMPHY009143

Phytochemical name: Sexangularetin

Synonymous chemical names:
sexangularetin

External chemical identifiers:
CID:5281698, ChEBI:9131, ZINC:ZINC000005998554, SureChEMBL:SCHEMBL1608916, MolPort-039-338-723

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O

InChI:
InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3

InChIKey:
AZFYHRHUTXBGJS-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6occccccc6))O)))))cc6=O))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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.745

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Chemical structure download