[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-hydroxy-N-sulfooxypentanimidothioate
| Internal ID | 1f434e81-0d42-4092-a8ed-be3a8908c333 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-hydroxy-N-sulfooxypentanimidothioate |
| SMILES (Canonical) | C(CCO)CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | C(CCO)C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C11H21NO10S2/c13-4-2-1-3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(5-14)21-11/h6,8-11,13-17H,1-5H2,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+/m1/s1 |
| InChI Key | QHIATSAYASRLEY-BZVDQRPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H21NO10S2 |
| Molecular Weight | 391.40 g/mol |
| Exact Mass | 391.06068821 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-hydroxy-N-sulfooxypentanimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/dcf13820-8140-11ee-b0c8-eb5ac2675254.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-hydroxy-N-sulfooxypentanimidothioate")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.89% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.50% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.36% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.81% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.56% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.21% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.18% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.59% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.96% | 92.32% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.81% | 92.50% |
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 |
| PubChem | 44237252 |
| LOTUS | LTS0215595 |
| wikiData | Q64005963 |