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COCONUT Compound

Carotol

CNP0111840.2 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCarotol
IUPAC Name(3~{R},3~{a}~{S},8~{a}~{R})-3-isopropyl-6,8~{a}-dimethyl-1,2,3,4,5,8-hexahydroazulen-3~{a}-ol
COCONUT IDCNP0111840.2
CAS465-28-1
InChIKeyXZYQCFABZDVOPN-ILXRZTDVSA-N
InChIInChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
SMILESCC1=CC[C@@]2(C)CC[C@H](C(C)C)[C@@]2(O)CC1

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.92
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness3.20

Classification

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

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus Carota; Daucus carota subsp. carota; Daucus carota subsp. sativus” in COCONUT
Eucalyptus citriodora as “Eucalyptus citriodora” in COCONUT

References (15)

  1. 10.1002/(SICI)1099-1026(199909/10)14:5<268::AID-FFJ823>3.0.CO;2-Z
  2. 10.1002/FFJ.2730040414
  3. 10.1016/J.JEP.2012.10.010
  4. 10.1016/S0031-9422(97)00795-4
  5. 10.1021/JF60160A012
  6. 10.1021/JF60198A031
  7. 10.1055/S-2006-959548
  8. 10.1080/0972060x.2008.10643600
  9. 10.1080/10412905.1994.9698387
  10. 10.1080/10412905.1994.9698447
  11. 10.1080/10412905.1997.9700731
  12. 10.1080/10412905.2005.9698829
  13. 10.1177/1934578X0800300915
  14. 10.3109/13880209109082876
  15. 10.3109/13880209109082877

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.