2-[(3S)-3-hydroxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetic acid
| Internal ID | 7262ad7f-43ee-4c7e-b2a5-2daa2e971ce9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(3S)-3-hydroxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetic acid |
| SMILES (Canonical) | C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C2(CC(=O)O)O |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)[C@@]2(CC(=O)O)O |
| InChI | InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)/t8-,11-,12+,13-,14-,16+/m1/s1 |
| InChI Key | VNIXZLMYLWKZLU-LGKWPGNQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H19NO10 |
| Molecular Weight | 385.32 g/mol |
| Exact Mass | 385.10089580 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of 2-[(3S)-3-hydroxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fff31c60-8534-11ee-84d3-bd97fd5e94b5.jpg "2D Structure of 2-[(3S)-3-hydroxy-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetic 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.64% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.72% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.24% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.08% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.45% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.67% | 94.45% |
| PubChem | 162860940 |
| LOTUS | LTS0218028 |
| wikiData | Q105289660 |