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COCONUT Compound

epi-Cadinol

CNP0262195.12 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameepi-Cadinol
IUPAC Name(1~{R},4~{S},4~{a}~{S},8~{a}~{S})-4-isopropyl-1,6-dimethyl-3,4,4~{a},7,8,8~{a}-hexahydro-2~{H}-naphthalen-1-ol
COCONUT IDCNP0262195.12
InChIKeyLHYHMMRYTDARSZ-LJISPDSOSA-N
InChIInChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1
SMILESCC1=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]2CC1

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.78
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness3.14

Classification

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

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (25)

  1. 10.1002/CBDV.201100135
  2. 10.1002/CBDV.201700436
  3. 10.1002/CBDV.201800531
  4. 10.1002/JSSC.200900378
  5. 10.1007/S10086-018-1773-1
  6. 10.1016/0003-9861(78)90104-2
  7. 10.1016/0031-9422(91)83632-U
  8. 10.1016/0031-9422(95)00601-X
  9. 10.1016/J.APJTM.2016.06.009
  10. 10.1016/J.BSE.2003.12.009
  11. 10.1016/J.FOODCHEM.2008.09.107
  12. 10.1016/J.PHYTOCHEM.2009.06.013
  13. 10.1016/J.PHYTOCHEM.2011.09.002
  14. 10.1016/j.bse.2003.12.009
  15. 10.1016/j.bse.2007.05.009
  16. 10.1021/JF040102Z
  17. 10.1021/NP040099D
  18. 10.1080/10412905.1994.9698337
  19. 10.1080/10412905.1995.9698473
  20. 10.1080/10412905.1995.9698587
  21. 10.1080/10412905.2010.9700320
  22. 10.1246/CL.1979.1137
  23. 10.1248/CPB.51.986
  24. 10.1590/S0100-40422009000200028
  25. 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.