Summary

IMPPAT Phytochemical identifier: IMPHY005782

Phytochemical name: Evolitrine

Synonymous chemical names:
evolitrine

External chemical identifiers:
CID:196980, ChEMBL:CHEMBL401536, MolPort-047-408-826

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Chemical structure information

SMILES:
COc1ccc2c(c1)nc1c(c2OC)cco1

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

InChIKey:
TWGHMXOYRUTQOL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)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: 0.591

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Chemical structure download