(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 4d8fbcf9-6f43-499e-8088-f99daa3b3efa |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O13/c1-32-19-10(34-22-17(29)14(26)16(28)20(35-22)21(30)31)6-9-11(13(19)25)12(24)15(27)18(33-9)7-2-4-8(23)5-3-7/h2-6,14,16-17,20,22-23,25-29H,1H3,(H,30,31)/t14-,16-,17+,20-,22+/m0/s1 |
| InChI Key | UCYWIDLIMBHGLZ-UCPBUJGOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O13 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4abb0470-859d-11ee-8723-6d5cc3a4feb9.jpg "2D Structure of (2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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 | 98.64% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 97.66% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.09% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.50% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.74% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 89.54% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.56% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.52% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.77% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.94% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.47% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.24% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.14% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 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.
| Atractylis carduus |
| PubChem | 102202098 |
| LOTUS | LTS0036413 |
| wikiData | Q105270240 |