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COCONUT Compound
(2~{R},3~{S},4~{S})-2-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]pentane-1,2,3,4,5-pentol
CNP0214963.1 · C12H24O11 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R},3~{S},4~{S})-2-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]pentane-1,2,3,4,5-pentol |
|---|---|
| COCONUT ID | CNP0214963.1 |
| InChIKey | KMBKXANDSFBRCO-AWVQATRTSA-N |
| InChI | InChI=1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12+/m0/s1 |
| SMILES | OC[C@H](O)[C@H](O)[C@@](O)(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
Properties
| Molecular Formula | C12H24O11 |
|---|---|
| Molecular Weight | 344.31 |
| Exact Mass | 344.13186 |
| Log P (ALogP) | -5.76 |
| TPSA | 200.53 |
| H-Bond Donors / Acceptors | 9 / 11 |
| Rotatable Bonds | 8 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.20 |
| NP-likeness | 2.13 |
Classification
| NP Pathway | Carbohydrates |
|---|---|
| NP Superclass | Saccharides |
| NP Class | Disaccharides |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Glycerolipids |
| Chemical Subclass | Glycosylglycerols |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.