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COCONUT Compound

ANATABINE

CNP0128543.1 · C10H12N2 · View on COCONUT ↗

2D Structure

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Identifiers

NameANATABINE
IUPAC Name3-[(2~{S})-1,2,3,6-tetrahydropyridin-2-yl]pyridine
COCONUT IDCNP0128543.1
CAS581-49-7
InChIKeySOPPBXUYQGUQHE-JTQLQIEISA-N
InChIInChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1
SMILESC1=CC[C@@H](C2=CC=CN=C2)NC1

Properties

Molecular FormulaC10H12N2
Molecular Weight160.22
Exact Mass160.10005
Log P (ALogP)1.67
TPSA24.92
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness0.47

Classification

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

Reported in GR-MAPs Plants

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

References (11)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/food.19880321030
  3. 10.1016/0378-8741(88)90069-4
  4. 10.1016/S0031-9422(00)80751-7
  5. 10.1016/S0031-9422(00)95286-5
  6. 10.1016/S0031-9422(97)00271-9
  7. 10.1016/j.lfs.2005.09.009
  8. 10.1016/s0021-9673(00)81822-1
  9. 10.1016/s0031-9422(00)95286-5
  10. 10.1271/BBB1961.47.507
  11. 10.2135/CROPSCI1991.0011183X003100050006X

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.