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COCONUT Compound

Cuscohygrine

CNP0306428.3 · C13H24N2O · View on COCONUT ↗

2D Structure

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Identifiers

NameCuscohygrine
IUPAC Name1-[(2~{R})-1-methylpyrrolidin-2-yl]-3-[(2~{S})-1-methylpyrrolidin-2-yl]propan-2-one
COCONUT IDCNP0306428.3
CAS454-14-8
InChIKeyZEBIACKKLGVLFZ-TXEJJXNPSA-N
InChIInChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+
SMILESCN1CCC[C@@H]1CC(=O)C[C@@H]1CCCN1C

Properties

Molecular FormulaC13H24N2O
Molecular Weight224.35
Exact Mass224.18886
Log P (ALogP)1.52
TPSA23.55
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness0.30

Classification

NP PathwayAlkaloids
NP SuperclassOrnithine alkaloids
NP ClassPyrrolidine alkaloids
Chemical SuperclassAlkaloids and derivatives
Chemical Class
Chemical SubclassAlkaloids and derivatives

Reported in GR-MAPs Plants

Withania somnifera as “Withania somnifera” in COCONUT

References (34)

  1. 10.1002/9780470744307.gat218
  2. 10.1002/JPS.2600551039
  3. 10.1002/JPS.2600570438
  4. 10.1002/biuz.19840140514
  5. 10.1002/food.19880321030
  6. 10.1002/jps.2600551039
  7. 10.1007/BF00563774
  8. 10.1007/bf00235080
  9. 10.1016/0031-9422(88)83107-8
  10. 10.1016/0031-9422(89)80086-X
  11. 10.1016/0031-9422(93)85105-Z
  12. 10.1016/0031-9422(94)00777-Q
  13. 10.1016/0031-9422(94)00969-Z
  14. 10.1016/0031-9422(95)00562-5
  15. 10.1016/0031-9422(95)00667-2
  16. 10.1016/0031-9422(96)00864-3
  17. 10.1016/0168-9452(87)90151-8
  18. 10.1016/J.PHYTOCHEM.2005.07.016
  19. 10.1016/S0031-9422(00)83028-9
  20. 10.1016/S0031-9422(97)00506-2
  21. 10.1016/S0031-9422(99)00121-1
  22. 10.1021/JA964461P
  23. 10.1021/JF960967F
  24. 10.1021/NP010073B
  25. 10.1038/174833B0
  26. 10.1055/S-2006-959634
  27. 10.1055/S-2006-959725
  28. 10.1055/S-2006-962670
  29. 10.1055/S-2007-969194
  30. 10.1071/ch9490616
  31. 10.1080/10826079608014004
  32. 10.1271/BBB.58.1824
  33. 10.1515/ZNC-1991-7-803
  34. 10.2307/4117899

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.