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COCONUT Compound

863-76-3

CNP0272930.5 · C32H52O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name863-76-3
IUPAC Name[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate
COCONUT IDCNP0272930.5
CAS863-76-3
InChIKeyUDXDFWBZZQHDRO-NSTYLNEOSA-N
InChIInChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Properties

Molecular FormulaC32H52O2
Molecular Weight468.77
Exact Mass468.39673
Log P (ALogP)8.60
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.28
NP-likeness3.16

Classification

NP PathwayTerpenoids
NP SuperclassTriterpenoids
NP ClassUrsane and Taraxastane triterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTriterpenoids

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT

References (35)

  1. 10.1007/S10600-011-0023-1
  2. 10.1007/S11418-010-0403-Z
  3. 10.1016/0031-9422(84)83081-2
  4. 10.1016/0031-9422(90)85371-L
  5. 10.1016/0031-9422(92)83142-L
  6. 10.1016/0031-9422(95)00179-B
  7. 10.1016/J.BMC.2004.08.048
  8. 10.1016/J.FITOTE.2004.11.003
  9. 10.1016/J.SAJB.2019.01.015
  10. 10.1016/S0031-9422(00)85365-0
  11. 10.1016/S0031-9422(00)85614-9
  12. 10.1016/S0031-9422(00)97558-7
  13. 10.1016/S0031-9422(00)97999-8
  14. 10.1016/S0031-9422(01)00171-6
  15. 10.1016/S0031-9422(02)00753-7
  16. 10.1016/S0031-9422(97)00042-3
  17. 10.1016/S0031-9422(97)00146-5
  18. 10.1016/S0031-9422(97)00540-2
  19. 10.1016/j.sajb.2019.01.015
  20. 10.1021/JO0491408
  21. 10.1055/S-0028-1097228
  22. 10.1055/S-0028-1097541
  23. 10.1055/S-0028-1097546
  24. 10.1055/S-0028-1097719
  25. 10.1080/14786410902757899
  26. 10.1080/14786419.2012.676547
  27. 10.1248/BPB.22.606
  28. 10.1248/CPB.39.3034
  29. 10.1248/CPB.42.608
  30. 10.1248/CPB.43.1634
  31. 10.1248/CPB.44.509
  32. 10.1248/CPB.46.1595
  33. 10.1248/CPB.54.1063
  34. 10.1248/CPB.59.767
  35. 10.1248/CPB.60.205

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.