NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside
| Internal ID | 2ee75d20-cb76-4cec-b602-344db96dd7b4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14+/m1/s1 |
| InChI Key | OUSLYTBGQGKTME-PUOUXSMHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H17NO9 |
| Molecular Weight | 343.29 g/mol |
| Exact Mass | 343.09033112 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -1.60 |
| NCGC00385947-01_C14H17NO9_(2S)-4-Hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl beta-D-glucopyranoside |
| AKOS040735695 |
| NCGC00385947-01 |
| (2S)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| 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 | 93.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.91% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.02% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| PubChem | 56776260 |
| LOTUS | LTS0101735 |
| wikiData | Q105200395 |