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COCONUT Compound

826-56-2

CNP0589092.0 · C11H16O · View on COCONUT ↗

2D Structure

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Identifiers

Name826-56-2
IUPAC Name4~{a}-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
COCONUT IDCNP0589092.0
InChIKeyOHERZLWVBJCXOF-UHFFFAOYSA-N
InChIInChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h8H,2-7H2,1H3
SMILESCC12CCCCC1=CC(=O)CC2

Properties

Molecular FormulaC11H16O
Molecular Weight164.25
Exact Mass164.12012
Log P (ALogP)2.86
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness2.00

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassEudesmane sesquiterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (2)

  1. 10.1021/NP400872M
  2. 10.1021/np400872m

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.