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COCONUT Compound
[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-3-methoxyphenyl)-N-sulfooxyethanimidothioate
CNP0296519.1 · C15H21NO11S2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-3-methoxyphenyl)-N-sulfooxyethanimidothioate |
|---|---|
| IUPAC Name | [(2~{S},3~{R},4~{R},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-2-(4-hydroxy-3-methoxy-phenyl)-~{N}-sulfooxy-ethanimidothioate |
| COCONUT ID | CNP0296519.1 |
| InChIKey | VEHNETVJRDZYOL-ALDRJEGQSA-N |
| InChI | InChI=1S/C15H21NO11S2/c1-25-9-4-7(2-3-8(9)18)5-11(16-27-29(22,23)24)28-15-14(21)13(20)12(19)10(6-17)26-15/h2-4,10,12-15,17-21H,5-6H2,1H3,(H,22,23,24)/b16-11-/t10-,12+,13-,14-,15+/m1/s1 |
| SMILES | COC1=CC(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)=CC=C1O |
Properties
| Molecular Formula | C15H21NO11S2 |
|---|---|
| Molecular Weight | 455.46 |
| Exact Mass | 455.05560 |
| Log P (ALogP) | -1.39 |
| TPSA | 195.57 |
| H-Bond Donors / Acceptors | 6 / 12 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.12 |
| NP-likeness | 1.15 |
Classification
| NP Pathway | Amino acids and Peptides |
|---|---|
| NP Superclass | Amino acid glycosides |
| NP Class | Glucosinolates |
| Chemical Superclass | Benzenoids |
| Chemical Class | Phenols |
| Chemical Subclass | Methoxyphenols |
Reported in GR-MAPs Plants
| Ajuga chamaepitys | as “Ajuga chamaepitys” 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.