[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-5-methylsulfanyl-N-sulfooxypent-4-enimidothioate
| Internal ID | 2cece59f-bf9c-4371-970c-74809801d09a |
| 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] (E,1Z)-5-methylsulfanyl-N-sulfooxypent-4-enimidothioate |
| SMILES (Canonical) | CSC=CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CS/C=C/CC/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/C12H21NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,18,19,20)/b5-3+,13-8-/t7-,9-,10+,11-,12+/m1/s1 |
| InChI Key | WKDRWPTXVNSBKA-FGZYSFEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H21NO9S3 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.03784477 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-5-methylsulfanyl-N-sulfooxypent-4-enimidothioate](https://plantaedb.com/storage/docs/compounds/2023/11/74bfd9c0-85c0-11ee-887f-07b66528356f.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-5-methylsulfanyl-N-sulfooxypent-4-enimidothioate")
| 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 | 96.26% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.40% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.04% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.44% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.18% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.01% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.42% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.10% | 96.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.10% | 92.32% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.03% | 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.
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| There are no matching plants. |
| PubChem | 46209509 |
| LOTUS | LTS0078060 |
| wikiData | Q105307259 |