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COCONUT Compound

Eremophilene

CNP0137969.2 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameEremophilene
IUPAC Name(3~{R},4~{a}~{R},5~{S})-3-isopropenyl-4~{a},5-dimethyl-2,3,4,5,6,7-hexahydro-1~{H}-naphthalene
COCONUT IDCNP0137969.2
CAS10219-75-7
InChIKeyQEBNYNLSCGVZOH-GZBFAFLISA-N
InChIInChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m0/s1
SMILESC=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness2.83

Classification

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

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (35)

  1. 10.1002/(SICI)1099-1026(199901/02)14:1<47::AID-FFJ782>3.0.CO;2-R
  2. 10.1002/BSCB.19860950903
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  4. 10.1002/FFJ.2730100408
  5. 10.1002/HLCA.200900270
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  8. 10.1016/0031-9422(91)83456-U
  9. 10.1016/J.FOODCHEM.2012.09.111
  10. 10.1016/J.FOODCHEM.2018.09.082
  11. 10.1016/J.INDCROP.2014.04.048
  12. 10.1016/J.PHYTOCHEM.2007.12.001
  13. 10.1016/J.TET.2006.02.078
  14. 10.1016/J.TET.2008.02.036
  15. 10.1016/J.TET.2008.06.077
  16. 10.1016/J.TET.2011.01.082
  17. 10.1016/S0031-9422(00)81445-4
  18. 10.1016/S0031-9422(00)86873-9
  19. 10.1016/S0031-9422(01)00018-8
  20. 10.1016/S0031-9422(01)00123-6
  21. 10.1016/S0031-9422(96)00691-7
  22. 10.1021/JF0402633
  23. 10.1021/JF60222A026
  24. 10.1055/S-2006-957911
  25. 10.1055/S-2006-960126
  26. 10.1080/10412905.1990.9697864
  27. 10.1080/10412905.1992.9698080
  28. 10.1080/10412905.1992.9698112
  29. 10.1080/10412905.1999.9701138
  30. 10.1080/10412905.2010.9700304
  31. 10.1246/BCSJ.56.1265
  32. 10.2478/V10007-009-0022-Y
  33. 10.3109/13880209109082876
  34. 10.3390/MOLECULES191119220
  35. 10.3987/COM-08-11363

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.