(2S,4aR,6R,7S,8S,8aR)-6-(hydroxymethyl)-2-(methylsulfonylmethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
| Internal ID | fa95193d-6b6c-474f-ad1c-78d7fe9b1b51 |
| Taxonomy | Organoheterocyclic compounds > Pyranodioxins |
| IUPAC Name | (2S,4aR,6R,7S,8S,8aR)-6-(hydroxymethyl)-2-(methylsulfonylmethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol |
| SMILES (Canonical) | CS(=O)(=O)CC1COC2C(O1)C(C(C(O2)CO)O)O |
| SMILES (Isomeric) | CS(=O)(=O)C[C@@H]1CO[C@H]2[C@H](O1)[C@H]([C@@H]([C@H](O2)CO)O)O |
| InChI | InChI=1S/C10H18O8S/c1-19(14,15)4-5-3-16-10-9(17-5)8(13)7(12)6(2-11)18-10/h5-13H,2-4H2,1H3/t5-,6+,7+,8-,9+,10+/m0/s1 |
| InChI Key | SNOQXQZJYBAJSD-LZISRMJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O8S |
| Molecular Weight | 298.31 g/mol |
| Exact Mass | 298.07223870 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of (2S,4aR,6R,7S,8S,8aR)-6-(hydroxymethyl)-2-(methylsulfonylmethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/fa78fce0-85fa-11ee-9d3d-73125aace9a7.jpg "2D Structure of (2S,4aR,6R,7S,8S,8aR)-6-(hydroxymethyl)-2-(methylsulfonylmethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.49% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.03% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.60% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.98% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.12% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.47% | 98.75% |
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.
| Clinacanthus nutans |
| PubChem | 10518164 |
| LOTUS | LTS0049069 |
| wikiData | Q105256603 |