[(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
| Internal ID | 9adc5ae6-da77-4c8d-8845-925bad9529fc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31)/t15-,17+,18-,21+,22-/m0/s1 |
| InChI Key | ICXGFKZMXFCHLZ-MFOVYWPASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O14S |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.07302654 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/b189fdd0-8597-11ee-b8a1-77a2d99d67af.jpg "2D Structure of [(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 | 98.64% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.83% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.13% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.05% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.19% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.00% | 89.00% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 89.88% | 91.73% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.70% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.42% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.35% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.83% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.82% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.25% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.66% | 93.31% |
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.
| Althaea officinalis |
| PubChem | 163056015 |
| LOTUS | LTS0223864 |
| wikiData | Q105111215 |