(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | fbc6f635-9184-4c62-9cf7-24649cdf7257 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives |
| IUPAC Name | (2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1 |
| InChI Key | YLAIFAUCSMMVDB-QGINKGDOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O11 |
| Molecular Weight | 340.28 g/mol |
| Exact Mass | 340.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -4.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2beedb50-8539-11ee-ae56-53f686b9cbfb.jpg "2D Structure of (2S,3R,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.94% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.56% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.44% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.28% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.50% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.47% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.32% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.44% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.62% | 81.11% |
| PubChem | 131801241 |
| LOTUS | LTS0186166 |
| wikiData | Q105350019 |