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COCONUT Compound
methyl 8-[(1~{R},5~{E})-1-hydroxy-4-oxo-5-[(~{E})-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate
CNP0279694.2 · C19H28O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | methyl 8-[(1~{R},5~{E})-1-hydroxy-4-oxo-5-[(~{E})-pent-2-enylidene]cyclopent-2-en-1-yl]octanoate |
|---|---|
| COCONUT ID | CNP0279694.2 |
| InChIKey | CSKWXYDNGLJFQE-UZTYHJDCSA-N |
| InChI | InChI=1S/C19H28O4/c1-3-4-8-11-16-17(20)13-15-19(16,22)14-10-7-5-6-9-12-18(21)23-2/h4,8,11,13,15,22H,3,5-7,9-10,12,14H2,1-2H3/b8-4+,16-11-/t19-/m1/s1 |
| SMILES | CC/C=C/C=C1/C(=O)C=C[C@]1(O)CCCCCCCC(=O)OC |
Properties
| Molecular Formula | C19H28O4 |
|---|---|
| Molecular Weight | 320.43 |
| Exact Mass | 320.19876 |
| Log P (ALogP) | 3.65 |
| TPSA | 63.60 |
| H-Bond Donors / Acceptors | 1 / 4 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.38 |
| NP-likeness | 2.09 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | Eicosanoids |
| NP Class | Clavulones |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Fatty Acyls |
| Chemical Subclass | Fatty acid esters |
Reported in GR-MAPs Plants
| Mucuna pruriens | as “Mucuna prurita” in COCONUT |
|---|
References (1)
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.