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COCONUT Compound
CNP0536819.3
CNP0536819.3 · C16H26O3 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0536819.3 |
|---|---|
| InChIKey | JDNWSBBVRPINHA-VIFQAHHHSA-N |
| InChI | InChI=1S/C16H26O3/c1-12-5-6-15(19-4)13(11-17)14(18)8-10-16(2,3)9-7-12/h7-8,10,13,15,17H,5-6,9,11H2,1-4H3/b10-8+,12-7+ |
| SMILES | COC1CC/C(C)=C/CC(C)(C)/C=C/C(=O)C1CO |
Properties
| Molecular Formula | C16H26O3 |
|---|---|
| Molecular Weight | 266.38 |
| Exact Mass | 266.18819 |
| Log P (ALogP) | 2.89 |
| TPSA | 46.53 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.78 |
| NP-likeness | 2.87 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Humulane sesquiterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Syringa pinnatifolia | as “Syringa pinnatifolia” 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.