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COCONUT Compound

Valeranone

CNP0293140.1 · C15H26O · View on COCONUT ↗

This compound is also curated in GR-MAPs, with spectra, bioactivity and 3D structure: view GR-MAPs record MOL41

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameValeranone
IUPAC Name(4~{a}~{R},7~{S},8~{a}~{S})-7-isopropyl-4~{a},8~{a}-dimethyl-decalin-1-one
COCONUT IDCNP0293140.1
CAS55528-90-0, 1803-39-0
InChIKeyHDVXJTYHXDVWQO-NWANDNLSSA-N
InChIInChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1
SMILESCC(C)[C@H]1CC[C@@]2(C)CCCC(=O)[C@@]2(C)C1

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)4.21
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness2.16

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (18)

  1. 10.1002/(SICI)1099-1026(199709/10)12:5<359::AID-FFJ660>3.0.CO;2-G
  2. 10.1007/BF00629852
  3. 10.1007/BF02193381
  4. 10.1007/s10600-009-9209-1
  5. 10.1016/0031-9422(90)85106-P
  6. 10.1016/0031-9422(90)85106-p
  7. 10.1016/0305-1978(89)90100-2
  8. 10.1016/S0031-9422(00)84048-0
  9. 10.1016/S0031-9422(00)84802-5
  10. 10.1055/S-2006-957392
  11. 10.1055/S-2006-959991
  12. 10.1055/S-2008-1074841
  13. 10.1080/0972060X.2011.10643905
  14. 10.1080/10412905.1995.9698479
  15. 10.1080/10412905.1999.9701152
  16. 10.1080/10412905.2000.9699524
  17. 10.1135/CCCC19622638
  18. 10.3390/MOLECULES15096411

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.