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COCONUT Compound

CNP0242452.1

CNP0242452.1 · C22H42O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0242452.1
CAS112-86-7
InChIKeyDPUOLQHDNGRHBS-KTKRTIGZSA-N
InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O

Properties

Molecular FormulaC22H42O2
Molecular Weight338.58
Exact Mass338.31848
Log P (ALogP)7.67
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds19
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.19
NP-likeness0.72

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassUnsaturated fatty acids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT

References (41)

  1. 10.1002/CBDV.201000088
  2. 10.1002/CHIN.199517179
  3. 10.1002/EJLT.201000369
  4. 10.1002/JPS.2600570840
  5. 10.1002/JSFA.2740630403
  6. 10.1002/RECL.19410601209
  7. 10.1002/ejlt.201000369
  8. 10.1002/jsfa.2740040604
  9. 10.1007/BF00563803
  10. 10.1007/BF00629959
  11. 10.1007/BF01165189
  12. 10.1007/BF02536641
  13. 10.1007/BF02671339
  14. 10.1007/S11306-016-1051-4
  15. 10.1007/S11746-999-0069-4
  16. 10.1007/s11745-010-3483-3
  17. 10.1016/0926-6690(94)90095-7
  18. 10.1016/J.FITOTE.2005.08.020
  19. 10.1016/J.JPBA.2008.08.004
  20. 10.1016/J.MICPATH.2018.11.050
  21. 10.1016/J.PHYTOCHEM.2005.06.009
  22. 10.1016/S0031-9422(00)86884-3
  23. 10.1016/S0305-1978(02)00076-5
  24. 10.1016/j.jep.2014.08.010
  25. 10.1016/j.micpath.2018.11.050
  26. 10.1016/j.renene.2010.10.009
  27. 10.1021/JA01461A018
  28. 10.1021/JF00011A007
  29. 10.1021/jf034365p
  30. 10.1021/jf803627t
  31. 10.1038/HDY.1990.93
  32. 10.1038/S41598-019-56580-Y
  33. 10.1104/PP.118.1.183
  34. 10.1104/PP.16.01634
  35. 10.1111/1750-3841.15463
  36. 10.1246/BCSJ.59.3709
  37. 10.1371/journal.pone.0016957
  38. 10.19026/AJFST.11.2408
  39. 10.21608/BFSA.2000.66323
  40. 10.3389/FMOLB.2018.00096

Showing 40 of 41. 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.