Summary

IMPPAT Phytochemical identifier: IMPHY013088

Phytochemical name: Kanugin

Synonymous chemical names:
kanugin

External chemical identifiers:
CID:12305452, ChEMBL:CHEMBL3581067

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Chemical structure information

SMILES:
COc1ccc2c(c1)oc(c(c2=O)OC)c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C19H16O7/c1-21-11-4-5-12-13(8-11)26-17(19(23-3)16(12)20)10-6-14(22-2)18-15(7-10)24-9-25-18/h4-8H,9H2,1-3H3

InChIKey:
HZHNYQLMLQAKSH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)occc6=O))OC)))cccOC))ccc6)OCO5

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)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: 0.767

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Chemical structure download