Summary

IMPPAT Phytochemical identifier: IMPHY007700

Phytochemical name: Corniculatusin

Synonymous chemical names:
corniculatusin

External chemical identifiers:
CID:5280695, ChEBI:28018

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O

InChI:
InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3

InChIKey:
ZASFHSAGASJGRN-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6occccccc6)O))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: 1.829

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Chemical structure download