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COCONUT Compound

CNP0243354.1

CNP0243354.1 · C18H30O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0243354.1
InChIKeyLTUMRKDLVGQMJU-IUBLYSDUSA-N
InChIInChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C

Properties

Molecular FormulaC18H30O
Molecular Weight262.44
Exact Mass262.22967
Log P (ALogP)5.77
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds9
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.48
NP-likeness1.56

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty aldehydes
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (20)

  1. 10.1016/0031-9422(89)80298-5
  2. 10.1016/J.CHROMA.2004.03.057
  3. 10.1016/J.INDCROP.2011.07.024
  4. 10.1016/J.PHYTOCHEM.2005.04.006
  5. 10.1016/S0031-9422(82)85074-7
  6. 10.1021/JF0402633
  7. 10.1021/JF404085K
  8. 10.1021/NP50008A001
  9. 10.1039/np9840100251
  10. 10.1071/CH9820171
  11. 10.1071/ch9820171
  12. 10.1080/0972060X.2014.895210
  13. 10.1080/0972060x.2014.974077
  14. 10.1080/10412905.1993.9698167
  15. 10.1080/10412905.1998.9700856
  16. 10.1080/10412905.1999.9701158
  17. 10.1246/CL.1979.1181
  18. 10.1248/CPB.54.262
  19. 10.1271/BBB1961.47.483
  20. 10.1271/BBB1961.49.3145

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.