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COCONUT Compound

beta-Gurjunene

CNP0350446.2 · C15H24 · View on COCONUT ↗

This compound is also curated in GR-MAPs, with spectra, bioactivity and 3D structure: view GR-MAPs record MOL36

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-Gurjunene
IUPAC Name(1~{a}~{R},4~{R},4~{a}~{R},7~{a}~{R},7~{b}~{R})-1,1,4-trimethyl-7-methylene-2,3,4,4~{a},5,6,7~{a},7~{b}-octahydro-1~{a}~{H}-cyclopropa[e]azulene
COCONUT IDCNP0350446.2
CAS73464-47-8
InChIKeyIRCZVRWQUNZGSH-DKTYCGPESA-N
InChIInChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1
SMILESC=C1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@H]2C)C1(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.27
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.99

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAromadendrane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Rosmarinus officinalis as “Rosmarinus Officinalis” in COCONUT

References (36)

  1. 10.1002/1099-1573(200006)14:4<284::AID-PTR599>3.0.CO;2-Y
  2. 10.1002/FFJ.2730090107
  3. 10.1002/FFJ.2730100609
  4. 10.1002/PCA.2800050503
  5. 10.1007/978-3-662-03331-9_2
  6. 10.1007/BF00568367
  7. 10.1016/0031-9422(75)85347-7
  8. 10.1016/J.PHYMED.2011.12.003
  9. 10.1016/S0031-9422(00)00131-X
  10. 10.1016/S0031-9422(00)97558-7
  11. 10.1021/JF00034A020
  12. 10.1021/JF00035A029
  13. 10.1021/JF020872F
  14. 10.1021/JF9702149
  15. 10.1021/NP50048A037
  16. 10.1023/A:1025694720727
  17. 10.1055/S-2000-9780
  18. 10.1055/S-2002-33803
  19. 10.1055/S-2006-957433
  20. 10.1055/S-2006-957489
  21. 10.1055/S-2006-957814
  22. 10.1071/sb96010
  23. 10.1080/10412905.1992.9698006
  24. 10.1080/10412905.1993.9698235
  25. 10.1080/10412905.1994.9699362
  26. 10.1080/10412905.1995.9698473
  27. 10.1080/10412905.1997.9700725
  28. 10.1080/10412905.2002.9699883
  29. 10.1080/10412905.2004.9698740
  30. 10.1080/10412905.2004.9698744
  31. 10.1080/10412905.2007.9699946
  32. 10.1080/10412905.2018.1431966
  33. 10.1248/CPB.33.4091
  34. 10.1248/CPB.39.3272
  35. 10.1590/S0100-40422009000200028
  36. 10.1590/S0103-50532011000400018

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.