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COCONUT Compound

CNP0199763.1

CNP0199763.1 · C19H34O2 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0199763.1
CAS112-63-0
InChIKeyWTTJVINHCBCLGX-NQLNTKRDSA-N
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC

Properties

Molecular FormulaC19H34O2
Molecular Weight294.48
Exact Mass294.25588
Log P (ALogP)5.97
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.22
NP-likeness1.03

Classification

NP PathwayFatty acids
NP SuperclassFatty esters
NP ClassWax monoesters
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (59)

  1. 10.1002/1099-1573(200011)14:7<510::AID-PTR646>3.0.CO;2-B
  2. 10.1002/CBDV.200900198
  3. 10.1002/CHIN.200052207
  4. 10.1002/FFJ.2730100408
  5. 10.1002/ffj.1285
  6. 10.1007/BF01131491
  7. 10.1007/BF01454423
  8. 10.1007/BF01952609
  9. 10.1007/BF02857721
  10. 10.1007/BF02908196
  11. 10.1007/S10565-006-0033-0
  12. 10.1007/S11418-007-0221-0
  13. 10.1016/0031-9422(88)84133-5
  14. 10.1016/0031-9422(90)85356-K
  15. 10.1016/0031-9422(95)00183-8
  16. 10.1016/J.BSE.2003.12.009
  17. 10.1016/J.FCT.2008.07.017
  18. 10.1016/J.FOODCHEM.2019.125649
  19. 10.1016/J.INDCROP.2012.02.029
  20. 10.1016/J.PHYTOCHEM.2005.01.007
  21. 10.1016/J.PHYTOCHEM.2005.10.012
  22. 10.1016/J.PHYTOCHEM.2008.09.001
  23. 10.1016/J.STEROIDS.2018.06.005
  24. 10.1016/S0031-9422(00)84973-0
  25. 10.1016/S0031-9422(00)97716-1
  26. 10.1016/S0031-9422(98)00771-7
  27. 10.1016/j.indcrop.2010.05.011
  28. 10.1021/JF00051A006
  29. 10.1021/JF0402633
  30. 10.1021/JF60200A011
  31. 10.1021/NP060512C
  32. 10.1021/NP100874F
  33. 10.1021/NP50008A001
  34. 10.1021/NP800504W
  35. 10.1055/S-2006-957420
  36. 10.1055/S-2006-957460
  37. 10.1055/S-2006-957507
  38. 10.1055/S-2006-961492
  39. 10.1055/S-2007-967195
  40. 10.1078/094471103322004794

Showing 40 of 59. 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.