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COCONUT Compound

CNP0266750.6

CNP0266750.6 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0266750.6
InChIKeyYHBUQBJHSRGZNF-AUWJEWJLSA-N
InChIInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-
SMILESCC(C)=CC/C=C(/C)C1CC=C(C)CC1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)5.04
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.57
NP-likeness2.65

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassBisabolane sesquiterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (25)

  1. 10.1002/1099-1026(200005/06)15:3<201::AID-FFJ893>3.0.CO;2-I
  2. 10.1002/CBDV.201300390
  3. 10.1002/FFJ.2730100311
  4. 10.1002/ffj.2730060405
  5. 10.1007/BF00597721
  6. 10.1007/BF00600859
  7. 10.1016/0031-9422(82)80025-3
  8. 10.1016/0031-9422(91)80026-W
  9. 10.1016/0031-9422(91)83456-U
  10. 10.1016/0305-1978(84)90011-5
  11. 10.1016/0305-1978(95)00033-Q
  12. 10.1021/JF60200A011
  13. 10.1021/JF980108M
  14. 10.1021/NP50039A032
  15. 10.1023/A:1025694720727
  16. 10.1055/S-2006-957488
  17. 10.1055/S-2006-960032
  18. 10.1055/S-2007-969858
  19. 10.1055/S-2007-969896
  20. 10.1080/10412905.1989.9697801
  21. 10.1080/10412905.1993.9698253
  22. 10.1080/10412905.1994.9698330
  23. 10.1080/10412905.1994.9698409
  24. 10.1080/10412905.1994.9699357
  25. 10.1080/10412905.1999.9701062

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.