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COCONUT Compound

(5~{S})-5-[(1~{S})-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene

CNP0196682.4 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(5~{S})-5-[(1~{S})-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene
COCONUT IDCNP0196682.4
InChIKeyKKOXKGNSUHTUBV-GJZGRUSLSA-N
InChIInChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m0/s1
SMILESCC(C)=CCC[C@H](C)[C@H]1C=CC(C)=CC1

Properties

Molecular FormulaC15H24
Molecular Weight204.36
Exact Mass204.18780
Log P (ALogP)4.89
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness3.20

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (15)

  1. 10.1002/CBDV.201800531
  2. 10.1002/ECE3.5390
  3. 10.1021/ACS.JAFC.5B00546
  4. 10.1021/JF00087A036
  5. 10.1021/JF030212Q
  6. 10.1021/JF0402633
  7. 10.1021/JO040272A
  8. 10.1021/NP030475E
  9. 10.1080/10412905.2001.9699608
  10. 10.1080/10412905.2003.9698598
  11. 10.1111/J.1365-313X.2005.02417.X
  12. 10.1248/CPB.54.222
  13. 10.1371/JOURNAL.PONE.0207097
  14. 10.3390/MOLECULES191119220
  15. 10.3390/MOLECULES24234244

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.