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COCONUT Compound

Sandaracopimaradiene

CNP0176003.2 · C20H32 · View on COCONUT ↗

2D Structure

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Identifiers

NameSandaracopimaradiene
IUPAC Name(4~{a}~{S},4~{b}~{S},7~{R},10~{a}~{S})-1,1,4~{a},7-tetramethyl-7-vinyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene
COCONUT IDCNP0176003.2
CAS1686-56-2
InChIKeyXDSYKASBVOZOAG-QGZVKYPTSA-N
InChIInChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1
SMILESC=C[C@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1

Properties

Molecular FormulaC20H32
Molecular Weight272.48
Exact Mass272.25040
Log P (ALogP)6.14
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.50
NP-likeness3.42

Classification

NP PathwayTerpenoids
NP SuperclassDiterpenoids
NP ClassPimarane and Isopimarane diterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassDiterpenoids

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (32)

  1. 10.1002/(SICI)1099-1565(200003/04)11:2<99::AID-PCA494>3.0.CO;2-9
  2. 10.1002/FFJ.2730030204
  3. 10.1007/BF00570687
  4. 10.1007/BF00581596
  5. 10.1007/S11418-006-0112-9
  6. 10.1016/0031-9422(86)88017-7
  7. 10.1016/0031-9422(90)80178-J
  8. 10.1016/0305-1978(95)00104-2
  9. 10.1016/J.PHYTOCHEM.2007.07.026
  10. 10.1016/J.PHYTOCHEM.2009.06.013
  11. 10.1016/J.PHYTOL.2010.04.002
  12. 10.1016/S0031-9422(00)82471-1
  13. 10.1016/S0031-9422(00)83165-9
  14. 10.1016/S0031-9422(00)97558-7
  15. 10.1016/S0031-9422(82)85042-5
  16. 10.1016/S0031-9422(96)00807-2
  17. 10.1016/S0040-4020(01)80415-4
  18. 10.1016/s0031-9422(00)82471-1
  19. 10.1021/NP050186L
  20. 10.1021/NP50006A014
  21. 10.1021/np50006a014
  22. 10.1039/J39670000300
  23. 10.1039/JR9630000644
  24. 10.1039/np9860300001
  25. 10.1042/BJ20101429
  26. 10.1080/10412905.1994.9699344
  27. 10.1080/10412905.2003.9712124
  28. 10.1080/10412905.2004.9698737
  29. 10.1155/2017/7436259
  30. 10.1248/CPB.37.1140
  31. 10.1248/YAKUSHI1947.106.1_17
  32. 10.1271/BBB.68.1574

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.