|
Menu

COCONUT Compound

Debneyol

CNP0191685.2 · C15H26O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameDebneyol
IUPAC Name(2~{S})-2-[(2~{R},8~{R},8~{a}~{R})-8,8~{a}-dimethyl-2,3,5,6,7,8-hexahydro-1~{H}-naphthalen-2-yl]propane-1,2-diol
COCONUT IDCNP0191685.2
CAS99694-82-3
InChIKeyXJXXJYGANFEEDD-NMFUWQPSSA-N
InChIInChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1
SMILESC[C@@H]1CCCC2=CC[C@@H]([C@](C)(O)CO)C[C@@]21C

Properties

Molecular FormulaC15H26O2
Molecular Weight238.37
Exact Mass238.19328
Log P (ALogP)2.89
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness2.69

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT

References (6)

  1. 10.1016/0031-9422(88)80195-X
  2. 10.1016/0031-9422(88)87028-6
  3. 10.1016/0031-9422(89)80114-1
  4. 10.1016/0031-9422(94)85059-3
  5. 10.1016/S0031-9422(00)83008-3
  6. 10.1016/S0031-9422(00)84691-9

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.