Summary

IMPPAT Phytochemical identifier: IMPHY001604

Phytochemical name: Pteleine

Synonymous chemical names:
pteleine

External chemical identifiers:
CID:159650, ChEMBL:CHEMBL486165

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Chemical structure information

SMILES:
COc1c2cc(OC)ccc2nc2c1cco2

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

InChIKey:
ALLQMEDAYDKMIO-UHFFFAOYSA-N

DeepSMILES:
COccccOC))ccc6ncc%10cco5

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: 0.575

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Chemical structure download