Summary

IMPPAT Phytochemical identifier: IMPHY001180

Phytochemical name: Demethoxykanugin

Synonymous chemical names:
demethoxykangin, demethoxykanugin, desmethoxykanugin

External chemical identifiers:
CID:10381709, ChEMBL:CHEMBL2205108, ChEBI:174370, SureChEMBL:SCHEMBL13582763

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)ccc(c2)OC)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3

InChIKey:
UBKPBGYXBIXFFC-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cccc6)OC))))))))cccccc6)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: 0.524

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Chemical structure download