[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate
| Internal ID | 2259ec7a-07ec-4726-a303-7d59c0313f17 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate |
| SMILES (Canonical) | C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC/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/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13-,14-,15+/m1/s1 |
| InChI Key | CKIJIGYDFNXSET-WUEWZUKVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO9S2 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.06577359 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/1da0f6a0-86dd-11ee-975a-db0a33f32c7b.jpg "2D Structure of [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate")
| 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 | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.13% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.92% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.56% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.73% | 86.92% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.38% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.34% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.62% | 95.89% |
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 |
| Brassica oleracea |
| Reseda media |
| PubChem | 154495984 |
| LOTUS | LTS0120994 |
| wikiData | Q104962394 |