[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate
| Internal ID | d4cc729b-6863-45e0-9b1b-e9b850aef794 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,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 |
| 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 |
| InChI | InChI=1S/C20H18O13S/c21-9-3-1-8(2-4-9)18-19(33-34(27,28)29)16(25)14-11(22)5-10(6-13(14)32-18)31-20-17(26)15(24)12(23)7-30-20/h1-6,12,15,17,20-24,26H,7H2,(H,27,28,29)/t12-,15-,17-,20-/m1/s1 |
| InChI Key | WQCLONBBNHKASY-RFZLVVEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O13S |
| Molecular Weight | 498.40 g/mol |
| Exact Mass | 498.04681180 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/25153d20-8609-11ee-95d4-6701df69f9a2.jpg "2D Structure of [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,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 | 98.41% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.54% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.18% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.75% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.48% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.79% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.71% | 85.31% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.56% | 92.94% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.17% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.86% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 81.48% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.35% | 95.64% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.26% | 98.35% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.21% | 95.83% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.24% | 85.14% |
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 | 162961119 |
| LOTUS | LTS0040057 |
| wikiData | Q105310345 |