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COCONUT Compound

Nicotelline

CNP0219909.0 · C15H11N3 · View on COCONUT ↗

2D Structure

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Identifiers

NameNicotelline
IUPAC Name2,4-bis(3-pyridyl)pyridine
COCONUT IDCNP0219909.0
CAS494-04-2
InChIKeyOILSPHJMIPYURT-UHFFFAOYSA-N
InChIInChI=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
SMILESC1=CN=CC(C2=CC=NC(C3=CC=CN=C3)=C2)=C1

Properties

Molecular FormulaC15H11N3
Molecular Weight233.27
Exact Mass233.09530
Log P (ALogP)3.21
TPSA38.67
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness-0.99

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyridines and derivatives
Chemical SubclassBipyridines and oligopyridines

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum; Nicotiana tabacum L.” in COCONUT

References (4)

  1. 10.1002/food.19880321030
  2. 10.1007/BF02441012
  3. 10.1016/j.lfs.2005.09.009
  4. 10.1016/s0021-9673(00)81822-1

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.