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COCONUT Compound

CNP0605448.1

CNP0605448.1 · C15H26 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0605448.1
InChIKeyAPAPGJJZPJQKJJ-NTCAYCPXSA-N
InChIInChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h9,12H,4,6-8,10-11H2,1-3,5H3/b15-12+
SMILESC=C(CC)CC/C=C(\C)CCC=C(C)C

Properties

Molecular FormulaC15H26
Molecular Weight206.37
Exact Mass206.20345
Log P (ALogP)5.43
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds7
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.49
NP-likeness2.30

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFarnesane sesquiterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT
Nepeta cataria as “Nepeta cataria” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (109)

  1. 10.1002/(SICI)1097-0231(199608)10:11<1345::AID-RCM631>3.0.CO;2-4
  2. 10.1002/(SICI)1099-1026(199611)11:6<367::AID-FFJ598>3.0.CO;2-R
  3. 10.1002/(SICI)1099-1026(199701)12:1<47::AID-FFJ610>3.0.CO;2-7
  4. 10.1002/(SICI)1099-1573(1998)12:1+<S117::AID-PTR269>3.0.CO;2-2
  5. 10.1002/FFJ.2730060206
  6. 10.1002/FFJ.2730070108
  7. 10.1002/FFJ.2730080504
  8. 10.1002/JCCS.200200091
  9. 10.1007/BF00567284
  10. 10.1007/BF00576212
  11. 10.1007/BF00577187
  12. 10.1007/BF00630335
  13. 10.1007/BF00713346
  14. 10.1007/S004030050433
  15. 10.1016/0031-9422(82)80055-1
  16. 10.1016/0031-9422(82)83165-8
  17. 10.1016/0031-9422(83)83045-3
  18. 10.1016/0031-9422(83)85052-3
  19. 10.1016/0031-9422(84)83107-6
  20. 10.1016/0031-9422(88)80300-5
  21. 10.1016/0031-9422(88)80463-1
  22. 10.1016/0031-9422(89)80199-2
  23. 10.1016/0031-9422(90)83046-4
  24. 10.1016/0031-9422(90)85270-P
  25. 10.1016/0031-9422(90)85434-H
  26. 10.1016/0031-9422(90)89035-8
  27. 10.1016/0031-9422(91)84214-D
  28. 10.1016/0031-9422(91)85072-8
  29. 10.1016/0031-9422(92)80176-F
  30. 10.1016/0031-9422(92)83136-M
  31. 10.1016/0031-9422(93)85405-G
  32. 10.1016/0031-9422(94)85021-6
  33. 10.1016/0278-6915(94)90200-3
  34. 10.1016/0305-1978(85)90081-X
  35. 10.1016/0305-1978(93)90112-5
  36. 10.1016/J.JEP.2012.10.010
  37. 10.1016/S0031-9422(00)80757-8
  38. 10.1016/S0031-9422(00)81166-8
  39. 10.1016/S0031-9422(00)81231-5
  40. 10.1016/S0031-9422(00)81569-1

Showing 40 of 109. 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.