Summary

IMPPAT Phytochemical identifier: IMPHY004877

Phytochemical name: Nepetin

Synonymous chemical names:
6-methoxyluteolin, eupafolin, nepetin, nepetin (6-methoxyluteolin), nepetin(6-methoxyluteolin)

External chemical identifiers:
CID:5317284, ChEMBL:CHEMBL172350, ZINC:ZINC000005998557, FDASRS:I3O7LF3GED, SureChEMBL:SCHEMBL828390, MolPort-000-774-377

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

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

InChIKey:
FHHSEFRSDKWJKJ-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6)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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.557

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Chemical structure download