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COCONUT Compound

CNP0254958.1

CNP0254958.1 · C20H30O · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0254958.1
CAS68-26-8
InChIKeyFPIPGXGPPPQFEQ-OVSJKPMPSA-N
InChIInChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1

Properties

Molecular FormulaC20H30O
Molecular Weight286.46
Exact Mass286.22967
Log P (ALogP)5.51
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.66
NP-likeness2.61

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids (β-)
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Papaver somniferum as “Papaver somniferum” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (23)

  1. 10.1002/JSFA.1533
  2. 10.1002/ptr.6405
  3. 10.1007/S11306-015-0840-5
  4. 10.1007/S11306-016-1051-4
  5. 10.1016/0014-4835(76)90177-9
  6. 10.1016/J.CHROMA.2004.03.057
  7. 10.1016/J.FOODCHEM.2010.12.081
  8. 10.1016/J.LFS.2004.10.055
  9. 10.1016/j.bbadis.2005.01.003
  10. 10.1021/JF00093A005
  11. 10.1021/JF0497915
  12. 10.1021/JF60200A008
  13. 10.1021/jf900457p
  14. 10.1038/NBT.2488
  15. 10.1042/BJ0860064
  16. 10.1042/BST019436S
  17. 10.1042/bj0330318
  18. 10.1079/PHN2005892
  19. 10.1080/09540100903203004
  20. 10.1142/S0192415X87000151
  21. 10.1155/2022/4181656
  22. 10.1201/B14669-29
  23. 10.1248/CPB.53.1021

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.