Summary

IMPPAT Phytochemical identifier: IMPHY009131

Phytochemical name: Zapotinin

Synonymous chemical names:
zapotinin, zapotinin (5-hydroxy-2',6,6'-trimethoxyflavone)

External chemical identifiers:
CID:44257595, ChEBI:174393, ZINC:ZINC000014756839

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Chemical structure information

SMILES:
COc1cccc(c1c1cc(=O)c2c(o1)ccc(c2O)OC)OC

InChI:
InChI=1S/C18H16O6/c1-21-11-5-4-6-12(22-2)17(11)15-9-10(19)16-13(24-15)7-8-14(23-3)18(16)20/h4-9,20H,1-3H3

InChIKey:
BFXYIQRRGIMMSR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6ccc=O)cco6)cccc6O))OC)))))))))))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: Flavones

NP-Likeness score: 0.958

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Chemical structure download