Summary

IMPPAT Phytochemical identifier: IMPHY011596

Phytochemical name: gamma-Fagarine

Synonymous chemical names:
fagarin, fagarine, fagarine, gamma-, fagarine,gamma-, gamma fagarine, gamma-fagarine, γ-fagarine

External chemical identifiers:
CID:107936, ChEMBL:CHEMBL252925, ChEBI:10562, ZINC:ZINC000000199415, FDASRS:GKS8Q870TY, SureChEMBL:SCHEMBL679918, MolPort-002-112-260

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Chemical structure information

SMILES:
COc1cccc2c1nc1occc1c2OC

InChI:
InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3

InChIKey:
KFBCTNNQFGONHB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6ncoccc5c9OC

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: 0.727

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Chemical structure download