[(3S,4S,5R,6R)-6-[2-(5,7-dihydroxy-4-oxochromen-2-yl)-4,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] acetate
| Internal ID | d051ed60-90dd-4e17-a1c6-6b297cedcae4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | [(3S,4S,5R,6R)-6-[2-(5,7-dihydroxy-4-oxochromen-2-yl)-4,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1COC(C(C1O)O)OC2=CC(=C(C=C2C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)OC2=CC(=C(C=C2C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O |
| InChI | InChI=1S/C22H20O12/c1-8(23)32-18-7-31-22(21(30)20(18)29)34-16-5-12(26)11(25)4-10(16)15-6-14(28)19-13(27)2-9(24)3-17(19)33-15/h2-6,18,20-22,24-27,29-30H,7H2,1H3/t18-,20+,21+,22+/m0/s1 |
| InChI Key | TUOJCDPSHAVURV-BDKRGJGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O12 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5R,6R)-6-[2-(5,7-dihydroxy-4-oxochromen-2-yl)-4,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/654c1960-8732-11ee-8293-b1cd93e6d6bf.jpg "2D Structure of [(3S,4S,5R,6R)-6-[2-(5,7-dihydroxy-4-oxochromen-2-yl)-4,5-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] acetate")
| 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 | 99.32% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.35% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 93.61% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.94% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.02% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.15% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.18% | 99.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.05% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.68% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.71% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.21% | 95.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.54% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
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.
| Hypochaeris maculata |
| PubChem | 163044860 |
| LOTUS | LTS0125567 |
| wikiData | Q105264905 |