[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate
| Internal ID | ddd5b261-0c16-4564-857f-816312611b86 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OS(=O)(=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OS(=O)(=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C20H18O14S/c21-9-2-1-7(3-10(9)22)18-19(34-35(28,29)30)16(26)14-11(23)4-8(5-13(14)33-18)32-20-17(27)15(25)12(24)6-31-20/h1-5,12,15,17,20-25,27H,6H2,(H,28,29,30)/t12-,15+,17+,20+/m1/s1 |
| InChI Key | XPYREWKWNDJMCU-ZMQFRBSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O14S |
| Molecular Weight | 514.40 g/mol |
| Exact Mass | 514.04172642 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/4a2486e0-8542-11ee-841d-3348fc932828.jpg "2D Structure of [2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate")
| 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 | 99.07% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.38% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.76% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.31% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.35% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.72% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 88.99% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.91% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.42% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.03% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.59% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 80.97% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.89% | 95.78% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.81% | 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.
| Atriplex hortensis |
| PubChem | 163106605 |
| LOTUS | LTS0089766 |
| wikiData | Q105339122 |