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COCONUT Compound

Levodione

CNP0253574.2 · C9H14O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameLevodione
IUPAC Name(6~{R})-2,2,6-trimethylcyclohexane-1,4-dione
COCONUT IDCNP0253574.2
InChIKeyHVHHZSFNAYSPSA-ZCFIWIBFSA-N
InChIInChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1
SMILESC[C@@H]1CC(=O)CC(C)(C)C1=O

Properties

Molecular FormulaC9H14O2
Molecular Weight154.21
Exact Mass154.09938
Log P (ALogP)1.58
TPSA34.14
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness1.54

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids(ε-)
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (4)

  1. 10.1002/FFJ.1588
  2. 10.1016/J.CHROMA.2004.03.057
  3. 10.1016/J.PHYTOCHEM.2006.05.038
  4. 10.1074/jbc.M208146200

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.