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COCONUT Compound

(1~{R},2~{S},6~{S},7~{S},8~{R})-8-isopropyl-1,3-dimethyl-tricyclo[4.4.0.0^{2,7}]dec-3-ene

CNP0246337.14 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(1~{R},2~{S},6~{S},7~{S},8~{R})-8-isopropyl-1,3-dimethyl-tricyclo[4.4.0.0^{2,7}]dec-3-ene
COCONUT IDCNP0246337.14
InChIKeyVLXDPFLIRFYIME-GZBLMMOJSA-N
InChIInChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m1/s1
SMILESCC1=CC[C@H]2[C@@H]3[C@@H](C(C)C)CC[C@@]2(C)[C@H]13

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.27
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness3.17

Classification

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

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (72)

  1. 10.1002/ARDP.19803130302
  2. 10.1002/CBDV.201700436
  3. 10.1002/CBDV.201800531
  4. 10.1002/ECE3.5390
  5. 10.1002/FFJ.1174
  6. 10.1002/JCCS.197800008
  7. 10.1002/JSFA.8889
  8. 10.1002/JSSC.200800253
  9. 10.1006/JFCA.1999.0841
  10. 10.1007/S10068-015-0261-2
  11. 10.1007/S10086-018-1773-1
  12. 10.1007/S10886-013-0311-2
  13. 10.1007/S11418-007-0155-6
  14. 10.1016/0031-9422(82)83156-7
  15. 10.1016/J.BSE.2010.01.009
  16. 10.1016/J.FOODCHEM.2008.09.107
  17. 10.1016/J.FOODCHEM.2010.08.043
  18. 10.1016/J.FOODCHEM.2012.09.111
  19. 10.1016/J.FOODCHEM.2018.09.082
  20. 10.1016/J.FOODRES.2018.12.054
  21. 10.1016/J.INDCROP.2009.02.010
  22. 10.1016/J.INDCROP.2014.04.048
  23. 10.1016/J.JPLPH.2018.10.006
  24. 10.1016/J.LWT.2018.05.011
  25. 10.1016/J.PHYMED.2007.03.013
  26. 10.1016/J.PHYTOCHEM.2005.01.007
  27. 10.1016/J.PHYTOCHEM.2005.04.006
  28. 10.1016/J.PHYTOCHEM.2005.07.001
  29. 10.1016/J.PHYTOCHEM.2008.02.017
  30. 10.1016/J.PHYTOCHEM.2008.12.018
  31. 10.1016/J.PHYTOCHEM.2009.03.012
  32. 10.1016/J.PHYTOCHEM.2009.06.013
  33. 10.1016/J.PHYTOCHEM.2009.07.031
  34. 10.1016/J.PHYTOCHEM.2018.06.006
  35. 10.1016/S0021-9673(01)93179-6
  36. 10.1016/S0031-9422(00)00284-3
  37. 10.1016/S0031-9422(00)00374-5
  38. 10.1016/S0031-9422(01)00018-8
  39. 10.1016/S0031-9422(01)00301-6
  40. 10.1016/S0031-9422(02)00006-7

Showing 40 of 72. 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.