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COCONUT Compound

CNP0288544.1

CNP0288544.1 · C13H22O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0288544.1
CAS3796-70-1
InChIKeyHNZUNIKWNYHEJJ-FMIVXFBMSA-N
InChIInChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
SMILESCC(=O)CC/C=C(\C)CCC=C(C)C

Properties

Molecular FormulaC13H22O
Molecular Weight194.32
Exact Mass194.16707
Log P (ALogP)4.05
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.58
NP-likeness2.12

Classification

NP PathwayFatty acids
NP SuperclassApocarotenoids
NP ClassApocarotenoids (Ψ-)
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Mentha piperita as “Mentha piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (72)

  1. 10.1002/1099-1026(200005/06)15:3<182::AID-FFJ888>3.0.CO;2-X
  2. 10.1002/ARDP.19803130302
  3. 10.1002/FFJ.2730060307
  4. 10.1002/FFJ.2730100408
  5. 10.1002/FFJ.958
  6. 10.1002/JSFA.5866
  7. 10.1002/JSSC.200900024
  8. 10.1002/cbdv.201500292
  9. 10.1002/jsfa.4076
  10. 10.1007/s102650200007
  11. 10.1016/0031-9422(95)00183-8
  12. 10.1016/0305-1978(95)00026-Q
  13. 10.1016/J.CHROMA.2004.03.057
  14. 10.1016/J.CHROMA.2014.10.058
  15. 10.1016/J.FITOTE.2003.12.006
  16. 10.1016/J.FOODCHEM.2008.09.107
  17. 10.1016/J.FOODCHEM.2013.11.092
  18. 10.1016/J.IJFOODMICRO.2008.10.017
  19. 10.1016/J.INDCROP.2012.02.029
  20. 10.1016/J.PHYTOCHEM.2005.10.025
  21. 10.1016/J.POSTHARVBIO.2004.12.006
  22. 10.1016/S0031-9422(98)00507-X
  23. 10.1016/S0308-8146(00)00187-4
  24. 10.1016/S0926-6690(03)00076-1
  25. 10.1016/j.lwt.2023.115213
  26. 10.1021/JF00025A023
  27. 10.1021/JF00068A014
  28. 10.1021/JF00112A045
  29. 10.1021/JF00120A008
  30. 10.1021/JF00123A021
  31. 10.1021/JF0402633
  32. 10.1021/JF60218A022
  33. 10.1021/JF60221A041
  34. 10.1021/JF60228A025
  35. 10.1021/JF902643E
  36. 10.1021/JF950275B
  37. 10.1021/NP50008A001
  38. 10.1023/A:1015205716921
  39. 10.1055/S-2006-957420
  40. 10.1055/S-2006-957965

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.