5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 52f088b0-4cd6-4469-826d-ad8b021d7018 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-6-13-16(27)17(28)18(29)21(31-13)32-19-12(25)5-11(24)14-15(26)10(7-30-20(14)19)8-1-3-9(23)4-2-8/h1-5,7,13,16-18,21-25,27-29H,6H2/t13-,16-,17+,18-,21+/m1/s1 |
| InChI Key | RXUWDKBZZLIASQ-YCWNNZFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/cebcc610-8623-11ee-b372-c35b7fa55763.jpg "2D Structure of 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| 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 | 98.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.29% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.48% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.34% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.41% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.50% | 95.78% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.45% | 98.35% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.94% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 86.17% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.13% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.17% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.56% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.10% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.96% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.48% | 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.
| Spartium junceum |
| PubChem | 5319865 |
| LOTUS | LTS0247759 |
| wikiData | Q105159648 |