ethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
| Internal ID | 82ac7f65-248f-49d9-8c6b-0cd6c3ad4b28 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | ethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=O)C=C(O3)C4=CC=C(C=C4)O)O)O)O)O |
| SMILES (Isomeric) | CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)C=C(O3)C4=CC=C(C=C4)O)O)O)O)O |
| InChI | InChI=1S/C23H22O11/c1-2-31-22(30)21-18(28)17(27)19(29)23(34-21)33-14-8-7-12-13(25)9-15(32-20(12)16(14)26)10-3-5-11(24)6-4-10/h3-9,17-19,21,23-24,26-29H,2H2,1H3/t17-,18-,19+,21-,23+/m0/s1 |
| InChI Key | NPECUJYKTQHRAW-VLXBDIDVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of ethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fa3ffee0-8628-11ee-b930-4feee520e010.jpg "2D Structure of ethyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.81% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.57% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.43% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.58% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.75% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.45% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.37% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.86% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.08% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.93% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.35% | 95.78% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.49% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 85.04% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.70% | 97.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.25% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.52% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.39% | 93.65% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.22% | 89.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.71% | 94.45% |
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.
| Silybum marianum |
| PubChem | 162873581 |
| LOTUS | LTS0211796 |
| wikiData | Q105182995 |