[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
| Internal ID | 967b1c34-9781-4662-bde0-47145eb51016 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O |
| InChI | InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m0/s1 |
| InChI Key | QQGLQYQXUKHWPX-UNSIAWGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H19NO9S2 |
| Molecular Weight | 409.40 g/mol |
| Exact Mass | 409.05012353 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/464627d0-847d-11ee-bd7f-475096aad73d.jpg "2D Structure of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.23% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.70% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.22% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.86% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.59% | 85.31% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.85% | 95.83% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.63% | 88.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.22% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Arabidopsis thaliana |
| Lepidium africanum |
| Pringlea antiscorbutica |
| Reseda media |
| Vasconcellea cauliflora |
| PubChem | 154496244 |
| LOTUS | LTS0220999 |
| wikiData | Q105225821 |