(3S,3aS,7aR)-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid
| Internal ID | e9238150-6585-420d-8789-9c4f0abbdb14 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (3S,3aS,7aR)-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid |
| SMILES (Canonical) | C1=CC2C(C(=O)NC2C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)O |
| SMILES (Isomeric) | C1=C[C@H]2[C@@H](C(=O)N[C@H]2C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O |
| InChI | InChI=1S/C15H19NO9/c17-4-7-10(18)11(19)12(20)15(25-7)24-6-3-1-2-5-8(14(22)23)13(21)16-9(5)6/h1-3,5,7-12,15,17-20H,4H2,(H,16,21)(H,22,23)/t5-,7+,8-,9+,10+,11-,12+,15+/m0/s1 |
| InChI Key | GURCLRPJAALUEO-GDLBMNFOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO9 |
| Molecular Weight | 357.31 g/mol |
| Exact Mass | 357.10598118 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,7aR)-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b0e79440-85ab-11ee-b829-8b8cd217f9ca.jpg "2D Structure of (3S,3aS,7aR)-2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,3a,7a-tetrahydroindole-3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.86% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.08% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.09% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.58% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
| PubChem | 162907117 |
| LOTUS | LTS0225152 |
| wikiData | Q105020391 |