5-chloro-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
| Internal ID | 53074739-f4d4-4810-a69a-710c69985000 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 5-chloro-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)Cl)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)Cl)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22) |
| InChI Key | KBVVPFFIPFKXPL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18ClNO9 |
| Molecular Weight | 391.76 g/mol |
| Exact Mass | 391.0670088 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 5-chloro-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-chloro-7-methoxy-2-345-trihydroxy-6-hydroxymethyloxan-2-yloxy-4h-14-benzoxazin-3-one.jpg "2D Structure of 5-chloro-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-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 | 98.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.31% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.73% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.44% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.29% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.11% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.04% | 90.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 87.51% | 97.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.59% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.40% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.67% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.35% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.09% | 94.80% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.99% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.10% | 92.62% |
| PubChem | 163022746 |
| LOTUS | LTS0207259 |
| wikiData | Q105138560 |