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COCONUT Compound
8-[(1~{R},5~{Z})-4-oxo-5-[(~{E})-pent-2-enylidene]cyclopent-2-en-1-yl]octanoic acid
CNP0215102.2 · C18H26O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 8-[(1~{R},5~{Z})-4-oxo-5-[(~{E})-pent-2-enylidene]cyclopent-2-en-1-yl]octanoic acid |
|---|---|
| COCONUT ID | CNP0215102.2 |
| InChIKey | PDNGUFGDDNNXDJ-JLQNCJFGSA-N |
| InChI | InChI=1S/C18H26O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,11,13-15H,2,4-6,8-10,12H2,1H3,(H,20,21)/b7-3+,16-11-/t15-/m1/s1 |
| SMILES | CC/C=C/C=C1\C(=O)C=C[C@H]1CCCCCCCC(=O)O |
Properties
| Molecular Formula | C18H26O3 |
|---|---|
| Molecular Weight | 290.40 |
| Exact Mass | 290.18819 |
| Log P (ALogP) | 4.45 |
| TPSA | 54.37 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.48 |
| NP-likeness | 1.94 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | Eicosanoids |
| NP Class | Prostaglandins |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Fatty Acyls |
| Chemical Subclass | Fatty acids and conjugates |
Reported in GR-MAPs Plants
| Mucuna pruriens | as “Mucuna prurita” 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.