|
Menu

COCONUT Compound

Methyl jasmonate

CNP0252341.2 · C13H20O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMethyl jasmonate
IUPAC Namemethyl 2-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetate
COCONUT IDCNP0252341.2
CAS1211-29-6, 20073-13-6, 39924-52-2
InChIKeyGEWDNTWNSAZUDX-WQMVXFAESA-N
InChIInChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
SMILESCC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC

Properties

Molecular FormulaC13H20O3
Molecular Weight224.30
Exact Mass224.14124
Log P (ALogP)2.50
TPSA43.37
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness1.95

Classification

NP PathwayFatty acids
NP SuperclassOctadecanoids
NP ClassJasmonic acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassLineolic acids and derivatives

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Rosmarinus officinalis as “Rosmarinus Officinalis” in COCONUT

References (26)

  1. 10.1002/cbdv.201700252
  2. 10.1007/S00299-015-1860-3
  3. 10.1007/S00425-002-0888-0
  4. 10.1016/J.CHROMA.2012.08.047
  5. 10.1016/J.JPLPH.2019.152994
  6. 10.1016/J.PHYTOCHEM.2006.11.003
  7. 10.1016/J.PHYTOCHEM.2016.02.011
  8. 10.1016/S0015-3796(11)80099-5
  9. 10.1016/S0031-9422(02)00240-6
  10. 10.1016/S0031-9422(98)00596-2
  11. 10.1016/j.brainresbull.2017.04.002
  12. 10.1021/JF051979G
  13. 10.1021/JF950275B
  14. 10.1038/S41559-017-0231-6
  15. 10.1038/SREP31361
  16. 10.1080/00021369.1989.10869712
  17. 10.1093/PCP/PCR150
  18. 10.1093/PCP/PCU147
  19. 10.1104/PP.18.00549
  20. 10.1104/PP.66.2.246
  21. 10.1104/pp.66.2.246
  22. 10.1111/NPH.14412
  23. 10.1111/PBI.12926
  24. 10.1111/TPJ.13756
  25. 10.21273/JASHS.125.3.282
  26. 10.3390/IJMS140714996

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.