5,7-dihydroxy-4-oxo-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid
| Internal ID | 30dea957-48af-49e8-ad13-3ea9a7baa0f6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 5,7-dihydroxy-4-oxo-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)S(=O)(=O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)S(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H20O13S/c22-7-11-13(25)15(27)16(28)21(32-11)34-19-14(26)12-9(23)6-10(24)20(35(29,30)31)18(12)33-17(19)8-4-2-1-3-5-8/h1-6,11,13,15-16,21-25,27-28H,7H2,(H,29,30,31)/t11-,13-,15+,16-,21+/m1/s1 |
| InChI Key | IFHBLQSSJDMWJS-OFEDHLHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O13S |
| Molecular Weight | 512.40 g/mol |
| Exact Mass | 512.06246186 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-4-oxo-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/94985910-8537-11ee-8dd6-253ef059c669.jpg "2D Structure of 5,7-dihydroxy-4-oxo-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-8-sulfonic acid")
| 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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.27% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.77% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.19% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.49% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.54% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.22% | 99.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.94% | 95.83% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.01% | 94.23% |
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.
| Phyllanthus virgatus |
| PubChem | 10530351 |
| LOTUS | LTS0088120 |
| wikiData | Q105112153 |