3-[[(3aR,5R,6S,7S,7aR)-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 | 438110ed-1ef8-4b9e-a143-d20b0c9c6e85 |
Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
IUPAC Name | 3-[[(3aR,5R,6S,7S,7aR)-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)N2[C@H]3[C@@H]([C@H]([C@@H]([C@H](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)/t9-,12-,13+,14-,15-/m1/s1 |
InChI Key | UBNYULGLIGRDSX-SWMGHYKJSA-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. |
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 | 11617890 |
LOTUS | LTS0266063 |
wikiData | Q105269517 |