(2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
| Internal ID | 1c4dd05f-3c27-4b7c-8c68-ad79e7a3dd1f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Thia fatty acids |
| IUPAC Name | (2S)-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid |
| SMILES (Canonical) | CSCCC(CC(=O)O)(C(=O)O)O |
| SMILES (Isomeric) | CSCC[C@@](CC(=O)O)(C(=O)O)O |
| InChI | InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1 |
| InChI Key | FZNWJRXTACKOPU-SSDOTTSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H12O5S |
| Molecular Weight | 208.23 g/mol |
| Exact Mass | 208.04054465 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
| 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 | 92.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.00% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.77% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.82% | 99.17% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.64% | 87.16% |
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 | 162822667 |
| LOTUS | LTS0186074 |
| wikiData | Q105005064 |