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COCONUT Compound

Cadina-1,4-diene

CNP0256711.6 · C15H24 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCadina-1,4-diene
IUPAC Name(1~{S},4~{S},4~{a}~{R})-4-isopropyl-1,6-dimethyl-1,2,3,4,4~{a},7-hexahydronaphthalene
COCONUT IDCNP0256711.6
InChIKeyJUQGWBAOQUBVFP-YDHLFZDLSA-N
InChIInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13-,15-/m0/s1
SMILESCC1=C[C@@H]2C(=CC1)[C@@H](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-likeness2.74

Classification

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

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (22)

  1. 10.1002/CBDV.200590062
  2. 10.1002/CBDV.201100039
  3. 10.1002/CBDV.201800531
  4. 10.1002/ECE3.5390
  5. 10.1002/FFJ.1175
  6. 10.1002/FFJ.1804
  7. 10.1002/cbdv.200590062
  8. 10.1002/ffj.2730030109
  9. 10.1006/JFCA.1999.0841
  10. 10.1016/J.FOODCONT.2013.06.056
  11. 10.1016/J.INDCROP.2017.12.016
  12. 10.1016/J.PHYMED.2007.03.013
  13. 10.1016/J.PHYTOCHEM.2004.03.019
  14. 10.1016/J.PHYTOCHEM.2009.06.013
  15. 10.1016/S0031-9422(97)00762-0
  16. 10.1021/JF0402633
  17. 10.1023/A:1025694720727
  18. 10.1080/10412905.2000.9699486
  19. 10.2478/V10007-009-0022-Y
  20. 10.3390/12030283
  21. 10.3390/MOLECULES24112053
  22. 10.5530/PJ.2016.3.3

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.