|
Menu

COCONUT Compound

SHYOBUNONE

CNP0234976.1 · C15H24O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSHYOBUNONE
IUPAC Name(2~{S},3~{S},6~{S})-2-isopropenyl-6-isopropyl-3-methyl-3-vinyl-cyclohexanone
COCONUT IDCNP0234976.1
CAS21698-44-2
InChIKeyGWHRSRIPLDHJHR-GZBFAFLISA-N
InChIInChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1
SMILESC=C[C@]1(C)CC[C@@H](C(C)C)C(=O)[C@H]1C(=C)C

Properties

Molecular FormulaC15H24O
Molecular Weight220.36
Exact Mass220.18272
Log P (ALogP)4.01
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.66
NP-likeness2.78

Classification

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

Reported in GR-MAPs Plants

Acorus calamus as “Acorus Calamus” in COCONUT
Daucus carota as “Daucus carota” in COCONUT

References (6)

  1. 10.1016/0031-6865(94)00054-Y
  2. 10.1016/S0040-4020(01)91707-7
  3. 10.1021/JF070674U
  4. 10.1021/NP200181D
  5. 10.1021/NP9904962
  6. 10.1021/np200181d

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.