[5-Hydroxy-2-(hydroxymethyl)-4-oxo-8,11-dihydro-4H-oxepino[2,3-h]chromen-9-yl]methyl hexopyranoside
| Internal ID | a3c6d6b4-b99d-4ffe-b3f4-2f5ea5bfd0bf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 5-hydroxy-2-(hydroxymethyl)-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8,11-dihydropyrano[2,3-g][1]benzoxepin-4-one |
| SMILES (Canonical) | C1C=C(COC2=C1C3=C(C(=C2)O)C(=O)C=C(O3)CO)COC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1C=C(COC2=C1C3=C(C(=C2)O)C(=O)C=C(O3)CO)COC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C21H24O11/c22-5-10-3-12(24)16-13(25)4-14-11(20(16)31-10)2-1-9(7-29-14)8-30-21-19(28)18(27)17(26)15(6-23)32-21/h1,3-4,15,17-19,21-23,25-28H,2,5-8H2 |
| InChI Key | KXDYPPVOPZKXMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O11 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.40 |
| CHEMBL1968396 |
| NSC-650387 |
| [5-Hydroxy-2-(hydroxymethyl)-4-oxo-8,11-dihydro-4H-oxepino[2,3-h]chromen-9-yl]methyl hexopyranoside |
| NCI60_017548 |
| 5-hydroxy-2-(hydroxymethyl)-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-8,11-dihydropyrano[2,3-g][1]benzoxepin-4-one |
![2D Structure of [5-Hydroxy-2-(hydroxymethyl)-4-oxo-8,11-dihydro-4H-oxepino[2,3-h]chromen-9-yl]methyl hexopyranoside](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-2-hydroxymethyl-4-oxo-811-dihydro-4h-oxepino23-hchromen-9-ylmethyl-hexopyranoside.jpg "2D Structure of [5-Hydroxy-2-(hydroxymethyl)-4-oxo-8,11-dihydro-4H-oxepino[2,3-h]chromen-9-yl]methyl hexopyranoside")
| 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 | 99.64% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.12% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.98% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.64% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.08% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 82.06% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.24% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Eranthis hyemalis |
| PubChem | 373657 |
| LOTUS | LTS0184717 |
| wikiData | Q105147287 |