Summary

IMPPAT Phytochemical identifier: IMPHY012798

Phytochemical name: Kokusagine

Synonymous chemical names:
kokusagine

External chemical identifiers:
CID:5318829, ChEMBL:CHEMBL491782, ZINC:ZINC000015222598

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Chemical structure information

SMILES:
COc1c2ccc3c(c2nc2c1cco2)OCO3

InChI:
InChI=1S/C13H9NO4/c1-15-11-7-2-3-9-12(18-6-17-9)10(7)14-13-8(11)4-5-16-13/h2-5H,6H2,1H3

InChIKey:
SDPOFOYJCOPMMV-UHFFFAOYSA-N

DeepSMILES:
COccccccc6ncc%10cco5)))))))OCO5

Functional groups:
c1cOCO1, cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc3ccc4c(c3nc2o1)OCO4

Scaffold Graph/Node level:
C1CC2CC3CCC4OCOC4C3NC2O1

Scaffold Graph level:
C1CC2CC3CCC4CCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Furanoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 1.387

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Chemical structure download