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COCONUT Compound
(2E,6E,11S)-11-(hydroxymethyl)-4,4,7-trimethylcycloundeca-2,6-dien-1-one
CNP0578659.2 · C15H24O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (2E,6E,11S)-11-(hydroxymethyl)-4,4,7-trimethylcycloundeca-2,6-dien-1-one |
|---|---|
| IUPAC Name | (2~{E},6~{E},11~{S})-11-(hydroxymethyl)-4,4,7-trimethyl-cycloundeca-2,6-dien-1-one |
| COCONUT ID | CNP0578659.2 |
| InChIKey | GKYUKEFDKVIFTA-PYRUISHQSA-N |
| InChI | InChI=1S/C15H24O2/c1-12-5-4-6-13(11-16)14(17)8-10-15(2,3)9-7-12/h7-8,10,13,16H,4-6,9,11H2,1-3H3/b10-8+,12-7+/t13-/m0/s1 |
| SMILES | C/C1=C\CC(C)(C)/C=C/C(=O)[C@H](CO)CCC1 |
Properties
| Molecular Formula | C15H24O2 |
|---|---|
| Molecular Weight | 236.35 |
| Exact Mass | 236.17763 |
| Log P (ALogP) | 3.27 |
| TPSA | 37.30 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.71 |
| NP-likeness | 2.68 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Humulane sesquiterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Sesquiterpenoids |
Reported in GR-MAPs Plants
| Syringa pinnatifolia | as “Syringa pinnatifolia” in COCONUT |
|---|
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.