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COCONUT Compound

CNP0149780.2

CNP0149780.2 · C18H30O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0149780.2
InChIKeyDTOSIQBPPRVQHS-IUQGRGSQSA-N
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O

Properties

Molecular FormulaC18H30O2
Molecular Weight278.44
Exact Mass278.22458
Log P (ALogP)5.66
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds13
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.35
NP-likeness1.36

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassUnsaturated fatty acids
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
Plantago ovata as “Plantago ovata” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (150)

  1. 10.1002/CBDV.200490031
  2. 10.1002/JCCS.199300096
  3. 10.1002/JCCS.199500076
  4. 10.1002/JCCS.200000152
  5. 10.1002/JSFA.2740600217
  6. 10.1002/JSFA.2740630116
  7. 10.1002/LIPI.19780800603
  8. 10.1002/LIPI.19800820508
  9. 10.1002/LIPI.19800820608
  10. 10.1002/LIPI.19850870310
  11. 10.1002/LIPI.19850870809
  12. 10.1002/LIPI.19860880305
  13. 10.1002/LIPI.19860880806
  14. 10.1002/LIPI.19870890308
  15. 10.1002/PCA.2800040408
  16. 10.1002/PTR.2446
  17. 10.1007/BF00563628
  18. 10.1007/BF00563803
  19. 10.1007/BF00566112
  20. 10.1007/BF00567726
  21. 10.1007/BF00568712
  22. 10.1007/BF00573559
  23. 10.1007/BF00579077
  24. 10.1007/BF00579976
  25. 10.1007/BF00630128
  26. 10.1007/BF00630431
  27. 10.1007/BF00693057
  28. 10.1007/BF00713311
  29. 10.1007/BF01943120
  30. 10.1007/BF02236306
  31. 10.1007/BF02531935
  32. 10.1007/BF02540958
  33. 10.1007/BF02541498
  34. 10.1007/BF02541590
  35. 10.1007/BF02542410
  36. 10.1007/BF02542627
  37. 10.1007/BF02636360
  38. 10.1007/BF02657547
  39. 10.1007/BF02660305
  40. 10.1007/BF02662172

Showing 40 of 150. 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.