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COCONUT Compound

Elemol

CNP0192070.1 · C15H26O · View on COCONUT ↗

2D Structure

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Identifiers

NameElemol
IUPAC Name2-[(1~{R},3~{S},4~{S})-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]propan-2-ol
COCONUT IDCNP0192070.1
CAS639-99-6
InChIKeyGFJIQNADMLPFOW-VNHYZAJKSA-N
InChIInChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
SMILESC=C[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.94
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness3.03

Classification

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

Reported in GR-MAPs Plants

Cymbopogon flexuosus as “Cymbopogon flexuosus” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia Annua; Artemisia annua L.cultivar Jwarharti” in COCONUT
Cymbopogon winterianus as “Cymbopogon winterianus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (138)

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  2. 10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
  3. 10.1002/(SICI)1099-1573(199702)11:1<67::AID-PTR29>3.0.CO;2-I
  4. 10.1002/(SICI)1099-1573(1998)12:1+<S117::AID-PTR269>3.0.CO;2-2
  5. 10.1002/CBDV.201300390
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  9. 10.1002/FFJ.2730050205
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  11. 10.1002/FFJ.2730100609
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  13. 10.1007/BF02907824
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  15. 10.1016/0031-9422(88)80126-2
  16. 10.1016/0031-9422(90)89060-M
  17. 10.1016/0031-9422(92)80456-O
  18. 10.1016/0031-9422(92)83285-7
  19. 10.1016/0031-9422(93)85295-3
  20. 10.1016/0031-9422(95)00013-W
  21. 10.1016/0031-9422(95)00347-A
  22. 10.1016/0031-9422(95)00901-9
  23. 10.1016/0305-1978(85)90081-X
  24. 10.1016/0305-1978(89)90100-2
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  26. 10.1016/J.APJTM.2016.06.009
  27. 10.1016/J.CHROMA.2007.12.011
  28. 10.1016/J.FOODCHEM.2008.09.107
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  30. 10.1016/J.PHYTOCHEM.2003.08.004
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  32. 10.1016/J.PHYTOCHEM.2018.06.006
  33. 10.1016/S0031-9422(00)80268-X
  34. 10.1016/S0031-9422(00)84581-1
  35. 10.1016/S0031-9422(00)84608-7
  36. 10.1016/S0031-9422(00)85393-5
  37. 10.1016/S0031-9422(00)97885-3
  38. 10.1016/S0031-9422(00)97945-7
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Showing 40 of 138. 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.