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COCONUT Compound

BETA-CADINENE

CNP0308562.1 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

NameBETA-CADINENE
IUPAC Name(1~{S},4~{a}~{R},8~{a}~{S})-1-isopropyl-4,7-dimethyl-1,2,4~{a},5,8,8~{a}-hexahydronaphthalene
COCONUT IDCNP0308562.1
CAS523-47-7
InChIKeyUSDOQCCMRDNVAH-KKUMJFAQSA-N
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
SMILESCC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.58
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness2.50

Classification

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

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua; Artemisia annua L.” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (50)

  1. 10.1002/CBDV.200590062
  2. 10.1002/CBDV.201400340
  3. 10.1002/CBDV.201700436
  4. 10.1002/FFJ.1547
  5. 10.1002/FFJ.2730080504
  6. 10.1002/PCA.2800050503
  7. 10.1002/food.19880321030
  8. 10.1007/BF00567053
  9. 10.1007/BF00567284
  10. 10.1007/BF00576230
  11. 10.1007/BF01386197
  12. 10.1016/0031-9422(75)85347-7
  13. 10.1016/0031-9422(83)83070-2
  14. 10.1016/0031-9422(94)85021-6
  15. 10.1016/0031-9422(95)00492-P
  16. 10.1016/0305-1978(85)90037-7
  17. 10.1016/0305-1978(92)90070-T
  18. 10.1016/J.FITOTE.2007.11.004
  19. 10.1016/J.FOODCHEM.2010.08.043
  20. 10.1016/J.INDCROP.2014.04.048
  21. 10.1016/J.PHYTOCHEM.2009.03.012
  22. 10.1016/S0031-9422(00)80783-9
  23. 10.1016/S0031-9422(00)81286-8
  24. 10.1016/S0031-9422(00)81569-1
  25. 10.1016/S0378-8741(97)01528-6
  26. 10.1016/S0944-7113(11)80031-0
  27. 10.1016/j.fitote.2007.11.004
  28. 10.1016/s0040-4039(01)89366-7
  29. 10.1021/JF000865W
  30. 10.1021/JF9911850
  31. 10.1021/NP400872M
  32. 10.1021/np400872m
  33. 10.1055/S-2006-960032
  34. 10.1055/S-2007-969372
  35. 10.1080/10412905.1990.9697881
  36. 10.1080/10412905.1991.9697932
  37. 10.1080/10412905.1991.9697952
  38. 10.1080/10412905.1991.9697994
  39. 10.1080/10412905.1992.9698087
  40. 10.1080/10412905.1993.9698279

Showing 40 of 50. 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.