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COCONUT Compound

CNP0232612.3

CNP0232612.3 · C15H26O · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0232612.3
InChIKeyCRDAMVZIKSXKFV-GNESMGCMSA-N
InChIInChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C/CO

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)4.40
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness2.19

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Centella asiatica as “Centella asiatica” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (44)

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  2. 10.1007/978-0-85729-323-7_177
  3. 10.1007/BF00630022
  4. 10.1007/BF00988299
  5. 10.1007/BF01177415
  6. 10.1007/s10600-009-9213-5
  7. 10.1016/0031-9422(89)80285-7
  8. 10.1016/0305-1978(85)90081-X
  9. 10.1016/S0031-9422(00)80837-7
  10. 10.1016/S0031-9422(00)82268-2
  11. 10.1016/S0031-9422(00)83175-1
  12. 10.1016/S0031-9422(00)84730-5
  13. 10.1016/S0031-9422(00)94541-2
  14. 10.1016/S0305-1978(97)00103-8
  15. 10.1016/j.indcrop.2011.01.010
  16. 10.1021/JF00118A056
  17. 10.1021/JF60218A031
  18. 10.1021/JF950577D
  19. 10.1021/NP010647C
  20. 10.1021/NP50008A001
  21. 10.1021/NP50042A025
  22. 10.1021/NP50071A016
  23. 10.1055/S-2006-960024
  24. 10.1055/S-2006-960034
  25. 10.1055/S-2006-962450
  26. 10.1080/10412905.1989.9697769
  27. 10.1080/10412905.1990.9697831
  28. 10.1080/10412905.1992.9698035
  29. 10.1080/10412905.1993.9698231
  30. 10.1080/10412905.1994.9698382
  31. 10.1080/10412905.1995.9698472
  32. 10.1080/10412905.1995.9698473
  33. 10.1080/10412905.1995.9698499
  34. 10.1128/AAC.47.7.2366-2369.2003
  35. 10.1248/YAKUSHI1947.106.1_17
  36. 10.1271/BBB.57.792
  37. 10.1271/BBB.59.1036
  38. 10.1271/BBB1961.47.483
  39. 10.1271/BBB1961.52.2961
  40. 10.1515/ZNC-1986-11-1201

Showing 40 of 44. 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.