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COCONUT Compound

EINECS 234-173-0

CNP0212910.8 · C15H24 · View on COCONUT ↗

2D Structure

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Identifiers

NameEINECS 234-173-0
IUPAC Name(1~{S},4~{Z},9~{R})-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene
COCONUT IDCNP0212910.8
InChIKeyNPNUFJAVOOONJE-BJLYVFBQSA-N
InChIInChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m0/s1
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@H]1CC2(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness3.43

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassCaryophyllane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT

References (26)

  1. 10.1002/JCCS.197800008
  2. 10.1002/ffj.1281
  3. 10.1007/BF02495145
  4. 10.1016/0031-9422(79)83063-0
  5. 10.1016/0031-9422(80)80218-4
  6. 10.1016/0031-9422(80)85123-5
  7. 10.1016/0031-9422(80)87043-9
  8. 10.1016/0031-9422(81)80060-X
  9. 10.1016/0031-9422(95)00492-P
  10. 10.1016/S0031-9422(00)83174-X
  11. 10.1016/S0031-9422(00)83946-1
  12. 10.1016/S0031-9422(00)83966-7
  13. 10.1016/S0031-9422(00)86705-9
  14. 10.1016/S0031-9422(00)86737-0
  15. 10.1016/S0031-9422(00)91032-X
  16. 10.1016/S0031-9422(03)00188-2
  17. 10.1016/S0031-9422(97)00484-6
  18. 10.1055/S-0028-1097609
  19. 10.1055/S-0028-1097719
  20. 10.1055/S-0028-1097815
  21. 10.1055/S-0028-1099455
  22. 10.1055/S-0028-1099572
  23. 10.1055/S-0028-1100131
  24. 10.1074/JBC.M111.265652
  25. 10.1246/NIKKASHI1948.83.3_350
  26. 10.1248/YAKUSHI1947.90.11_1367

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.