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COCONUT Compound
(2~{S},3~{R},4~{S},5~{R})-2-[(3~{R},4~{S},5~{R},6~{S})-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
CNP0187943.2 · C10H18O9 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},3~{R},4~{S},5~{R})-2-[(3~{R},4~{S},5~{R},6~{S})-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol |
|---|---|
| COCONUT ID | CNP0187943.2 |
| InChIKey | LGQKSQQRKHFMLI-QUFAECSQSA-N |
| InChI | InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,10+/m1/s1 |
| SMILES | O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@@H]2O)OC[C@H]1O |
Properties
| Molecular Formula | C10H18O9 |
|---|---|
| Molecular Weight | 282.25 |
| Exact Mass | 282.09508 |
| Log P (ALogP) | -4.12 |
| TPSA | 149.07 |
| H-Bond Donors / Acceptors | 6 / 9 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.30 |
| NP-likeness | 2.27 |
Classification
| NP Pathway | Carbohydrates |
|---|---|
| NP Superclass | Saccharides |
| NP Class | Disaccharides |
| Chemical Superclass | Organic oxygen compounds |
| Chemical Class | Organooxygen compounds |
| Chemical Subclass | Carbohydrates and carbohydrate conjugates |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” 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.