Summary

IMPPAT Phytochemical identifier: IMPHY001207

Phytochemical name: Kokusaginine

Synonymous chemical names:
kokusaginine

External chemical identifiers:
CID:10227, ChEMBL:CHEMBL278779, ChEBI:6142, ZINC:ZINC000000900216, FDASRS:JG1753DK5H

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)nc1c(c2OC)cco1

InChI:
InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3

InChIKey:
JBRXRVFXQIKPEA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))nccc6OC)))cco5

Functional groups:
cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3occc3cc2c1

Scaffold Graph/Node level:
C1CCC2NC3OCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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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: 0.703

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Chemical structure download