|
Menu

COCONUT Compound

Butyrospermol

CNP0180933.3 · C30H50O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameButyrospermol
IUPAC Name(3~{S},5~{R},9~{R},10~{R},13~{S},14~{S},17~{S})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0180933.3
CAS472-28-6
InChIKeyDICCPNLDOZNSML-XGKJEQFASA-N
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22+,23+,25+,26+,28-,29+,30-/m1/s1
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

Properties

Molecular FormulaC30H50O
Molecular Weight426.73
Exact Mass426.38617
Log P (ALogP)8.34
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.45
NP-likeness3.57

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassLanostane, Tirucallane and Euphane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassHydroxysteroids

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (35)

  1. 10.1002/JPS.2600640121
  2. 10.1007/BF02534064
  3. 10.1007/BF02541591
  4. 10.1007/BF02645749
  5. 10.1007/S11418-007-0156-5
  6. 10.1016/0031-9422(86)88046-3
  7. 10.1016/0031-9422(91)84139-J
  8. 10.1016/0031-9422(94)00971-U
  9. 10.1016/0031-9422(95)00075-I
  10. 10.1016/0031-9422(95)00277-E
  11. 10.1016/J.PHYTOCHEM.2007.01.017
  12. 10.1016/S0021-9673(96)01091-6
  13. 10.1016/S0031-9422(00)80074-6
  14. 10.1016/S0031-9422(00)80819-5
  15. 10.1016/S0031-9422(00)82286-4
  16. 10.1016/S0031-9422(00)85859-8
  17. 10.1016/S0031-9422(00)90379-0
  18. 10.1016/S0031-9422(00)94844-1
  19. 10.1016/S0031-9422(00)97025-0
  20. 10.1016/S0031-9422(97)01107-2
  21. 10.1016/S0031-9422(97)01114-X
  22. 10.1016/S0031-9422(98)00565-2
  23. 10.1016/S0040-4039(00)01347-2
  24. 10.1016/j.phytochem.2007.01.017
  25. 10.1021/JF010701V
  26. 10.1021/NP50079A012
  27. 10.1055/S-2006-959579
  28. 10.1071/CH9660175
  29. 10.1139/V63-343
  30. 10.1211/0022357001773607
  31. 10.1248/CPB.43.1634
  32. 10.1248/CPB.44.1202
  33. 10.1248/CPB.44.509
  34. 10.1248/CPB.45.2016
  35. 10.3390/MOLECULES24234322

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.