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COCONUT Compound

Zizanene

CNP0163726.4 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameZizanene
IUPAC Name(1~{R},4~{a}~{S},8~{a}~{R})-1-isopropyl-4,7-dimethyl-1,2,4~{a},5,6,8~{a}-hexahydronaphthalene
COCONUT IDCNP0163726.4
CAS20085-19-2
InChIKeyQMAYBMKBYCGXDH-KFWWJZLASA-N
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1
SMILESCC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2C(C)C

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.58
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness2.98

Classification

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

Reported in GR-MAPs Plants

Chrysopogon zizanioides as “Chrysopogon zizanioides” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT

References (24)

  1. 10.1002/JCCS.200200091
  2. 10.1007/BF00567053
  3. 10.1007/BF00567793
  4. 10.1007/BF00570218
  5. 10.1016/J.FITOTE.2005.08.019
  6. 10.1016/J.PHYTOCHEM.2003.10.018
  7. 10.1016/S0031-9422(01)00322-3
  8. 10.1016/j.foodchem.2020.127109
  9. 10.1021/JF00034A020
  10. 10.1021/JF00069A028
  11. 10.1021/JF00073A015
  12. 10.1021/JO00282A043
  13. 10.1055/S-2006-957420
  14. 10.1080/10412905.1991.9697952
  15. 10.1080/10412905.1992.9698006
  16. 10.1080/10412905.1992.9698043
  17. 10.1080/10412905.1992.9698084
  18. 10.1080/10412905.1993.9698167
  19. 10.1080/10412905.1993.9698202
  20. 10.1080/10412905.1993.9698279
  21. 10.1080/10412905.1994.9698330
  22. 10.1080/10412905.1994.9698428
  23. 10.1080/10412905.1997.9700812
  24. 10.1515/ZNB-1992-0324

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.