[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
| Internal ID | fca69250-42fb-4f86-9865-09cb37690124 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Thioglycosides |
| IUPAC Name | [5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid |
| SMILES (Canonical) | CS(=O)CCCCC(=NS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CS(=O)CCCCC(=NS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C12H23NO9S3/c1-24(18)5-3-2-4-8(13-25(19,20)21)23-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,24?/m1/s1 |
| InChI Key | RUQCCAGSFPUGSZ-BJVWBABYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H23NO9S3 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.05349483 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid](https://plantaedb.com/storage/docs/compounds/2023/11/14d96c00-865a-11ee-8d82-bd62621b9f02.jpg "2D Structure of [5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.74% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.79% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.48% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.43% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.60% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.56% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.52% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.92% | 93.10% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.03% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.26% | 95.50% |
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 | 162869970 |
| LOTUS | LTS0117665 |
| wikiData | Q105245739 |