Summary

IMPPAT Phytochemical identifier: IMPHY007249

Phytochemical name: Nicotelline

Synonymous chemical names:
nicotelline

External chemical identifiers:
CID:68123, ChEMBL:CHEMBL3640784, ZINC:ZINC000013208892, FDASRS:7AO144V8IZ, SureChEMBL:SCHEMBL1760672

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Chemical structure information

SMILES:
c1ccc(cn1)c1ccnc(c1)c1cccnc1

InChI:
InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H

InChIKey:
OILSPHJMIPYURT-UHFFFAOYSA-N

DeepSMILES:
cccccn6))cccncc6)ccccnc6

Functional groups:
cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncc(-c2ccnc(-c3cccnc3)c2)c1

Scaffold Graph/Node level:
C1CNCC(C2CCNC(C3CCCNC3)C2)C1

Scaffold Graph level:
C1CCC(C2CCCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Bipyridines and oligopyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.993

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Chemical structure download