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COCONUT Compound
(2~{R},3~{R},4~{S},5~{S},6~{R})-2-(3-methylbut-2-enoxy)-6-[[(2~{R},3~{R},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
CNP0134137.2 · C16H28O10 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-(3-methylbut-2-enoxy)-6-[[(2~{R},3~{R},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol |
|---|---|
| COCONUT ID | CNP0134137.2 |
| InChIKey | NYSQQJIJJJAWCE-IKVSZUTRSA-N |
| InChI | InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3/t8-,9-,10-,11-,12+,13-,14-,15-,16-/m1/s1 |
| SMILES | CC(C)=CCO[C@@H]1O[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C16H28O10 |
|---|---|
| Molecular Weight | 380.39 |
| Exact Mass | 380.16825 |
| Log P (ALogP) | -2.77 |
| TPSA | 158.30 |
| H-Bond Donors / Acceptors | 6 / 10 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 2.24 |
Classification
| NP Pathway | |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Fatty Acyls |
| Chemical Subclass | Fatty acyl glycosides |
Reported in GR-MAPs Plants
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” 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.