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COCONUT Compound

alpha-Spinasterol

CNP0229778.8 · C29H48O · View on COCONUT ↗

2D Structure

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Identifiers

Namealpha-Spinasterol
IUPAC Name(3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(~{E},1~{R},4~{S})-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0229778.8
CAS481-18-5
InChIKeyJZVFJDZBLUFKCA-FXIAWGAOSA-N
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular FormulaC29H48O
Molecular Weight412.70
Exact Mass412.37052
Log P (ALogP)7.80
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.46
NP-likeness2.85

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassStigmastane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassStigmastanes and derivatives

Reported in GR-MAPs Plants

Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (104)

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  3. 10.1002/JCCS.199300014
  4. 10.1002/JCCS.200000028
  5. 10.1002/JCCS.200000152
  6. 10.1002/PTR.2650080603
  7. 10.1007/BF02541498
  8. 10.1007/BF02855756
  9. 10.1007/BF02976874
  10. 10.1007/S11745-005-1388-Y
  11. 10.1007/s11745-005-1388-y
  12. 10.1016/0031-9422(73)85043-5
  13. 10.1016/0031-9422(81)84065-4
  14. 10.1016/0031-9422(84)83042-3
  15. 10.1016/0031-9422(86)88033-5
  16. 10.1016/0031-9422(89)80057-3
  17. 10.1016/0031-9422(89)80313-9
  18. 10.1016/0031-9422(90)85184-H
  19. 10.1016/0031-9422(91)80027-X
  20. 10.1016/0031-9422(92)83142-L
  21. 10.1016/0031-9422(95)00418-7
  22. 10.1016/0031-9422(95)00419-8
  23. 10.1016/0031-9422(95)00648-6
  24. 10.1016/0031-9422(95)00690-7
  25. 10.1016/0039-128X(82)90021-6
  26. 10.1016/0165-1161(95)00071-2
  27. 10.1016/0305-1978(95)00082-8
  28. 10.1016/0305-1978(95)00105-0
  29. 10.1016/0308-8146(84)90008-6
  30. 10.1016/J.BMC.2008.09.021
  31. 10.1016/J.FITOTE.2008.04.010
  32. 10.1016/J.PHYTOCHEM.2006.03.004
  33. 10.1016/J.TET.2005.01.051
  34. 10.1016/S0031-9422(00)00173-4
  35. 10.1016/S0031-9422(00)80716-5
  36. 10.1016/S0031-9422(00)81167-X
  37. 10.1016/S0031-9422(00)81766-5
  38. 10.1016/S0031-9422(00)83204-5
  39. 10.1016/S0031-9422(00)84127-8
  40. 10.1016/S0031-9422(00)84128-X

Showing 40 of 104. See all references on COCONUT.

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.