3-[[6,7-dihydroxy-3-(2-hydroxyphenyl)-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 1fcfcb6e-5320-4a46-bf3d-26fa1b2b7069 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 3-[[6,7-dihydroxy-3-(2-hydroxyphenyl)-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC=C(C(=C1)N2C3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)OC2=O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)N2C3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)OC2=O)O |
| InChI | InChI=1S/C16H17NO10/c18-8-4-2-1-3-7(8)17-15-14(27-16(17)24)13(23)12(22)9(26-15)6-25-11(21)5-10(19)20/h1-4,9,12-15,18,22-23H,5-6H2,(H,19,20) |
| InChI Key | UBNYULGLIGRDSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17NO10 |
| Molecular Weight | 383.31 g/mol |
| Exact Mass | 383.08524574 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 3-[[6,7-dihydroxy-3-(2-hydroxyphenyl)-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2eff8f50-86eb-11ee-bd1d-b1b7984d90d4.jpg "2D Structure of 3-[[6,7-dihydroxy-3-(2-hydroxyphenyl)-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methoxy]-3-oxopropanoic 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 | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.19% | 83.82% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.27% | 95.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.95% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.09% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| PubChem | 73031234 |
| LOTUS | LTS0250262 |
| wikiData | Q105269519 |