(E)-3-[(R)-methylsulfinyl]-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide
| Internal ID | 1428fa2e-ee03-49b2-96bd-821ab3359ad1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (E)-3-[(R)-methylsulfinyl]-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide |
| SMILES (Canonical) | CS(=O)C=CC(=O)NCCOC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | C[S@@](=O)/C=C/C(=O)NCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChI | InChI=1S/C12H21NO8S/c1-22(19)5-2-8(15)13-3-4-20-12-11(18)10(17)9(16)7(6-14)21-12/h2,5,7,9-12,14,16-18H,3-4,6H2,1H3,(H,13,15)/b5-2+/t7-,9-,10+,11-,12-,22-/m1/s1 |
| InChI Key | OOEFTZYRPVDNEQ-MCVIIVSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H21NO8S |
| Molecular Weight | 339.36 g/mol |
| Exact Mass | 339.09878780 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -3.40 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(R)-methylsulfinyl]-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/68e8f9b0-8550-11ee-92da-11569d9b66d0.jpg "2D Structure of (E)-3-[(R)-methylsulfinyl]-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.06% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.93% | 83.82% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.53% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.83% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.88% | 91.24% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.21% | 97.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.98% | 89.34% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.25% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.95% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.85% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.47% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.03% | 96.21% |
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 | 162883526 |
| LOTUS | LTS0209343 |
| wikiData | Q105195320 |