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COCONUT Compound

CNP0185882.1

CNP0185882.1 · C19H36O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0185882.1
CAS112-62-9
InChIKeyQYDYPVFESGNLHU-KHPPLWFESA-N
InChIInChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC

Properties

Molecular FormulaC19H36O2
Molecular Weight296.49
Exact Mass296.27153
Log P (ALogP)6.20
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds15
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.20
NP-likeness0.73

Classification

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

Reported in GR-MAPs Plants

Cassia angustifolia as “Senna alexandrina” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (31)

  1. 10.1002/FFJ.1248
  2. 10.1002/FFJ.2730100408
  3. 10.1002/JCCS.199500107
  4. 10.1002/JSSC.200900378
  5. 10.1007/BF01131491
  6. 10.1007/BF01952609
  7. 10.1007/S10565-006-0033-0
  8. 10.1007/S11418-007-0221-0
  9. 10.1016/J.FCT.2008.07.017
  10. 10.1016/J.FOODCHEM.2019.125649
  11. 10.1016/J.PHYTOCHEM.2006.07.004
  12. 10.1016/J.PHYTOL.2014.03.007
  13. 10.1016/S0031-9422(00)85826-4
  14. 10.1016/S0031-9422(97)00381-6
  15. 10.1016/S0031-9422(98)00771-7
  16. 10.1016/S0378-8741(01)00274-4
  17. 10.1021/JA00191A041
  18. 10.1021/JF00051A006
  19. 10.1021/JF0402633
  20. 10.1021/JF60200A011
  21. 10.1021/NP010122K
  22. 10.1021/NP800504W
  23. 10.1021/np010122k
  24. 10.1055/S-0028-1099558
  25. 10.1055/S-2006-957420
  26. 10.1055/S-2006-960012
  27. 10.1055/S-2006-961492
  28. 10.1080/1478641042000301711
  29. 10.1248/CPB.47.890
  30. 10.1271/BBB.57.1350
  31. 10.3390/molecules27020483

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.