methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
| Internal ID | ae85d106-9a09-479c-9ddb-6b291a0e05a5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O12/c1-10(25)33-22-20(30)19(29)21(23(31)32-2)36-24(22)34-13-7-14(27)18-15(28)9-16(35-17(18)8-13)11-3-5-12(26)6-4-11/h3-9,19-22,24,26-27,29-30H,1-2H3/t19-,20-,21-,22+,24+/m0/s1 |
| InChI Key | UIAVWDXUPQFAJB-VZGLXOSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H22O12 |
| Molecular Weight | 502.40 g/mol |
| Exact Mass | 502.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d2cddd80-8527-11ee-9734-e954d17abc8b.jpg "2D Structure of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.67% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.54% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.09% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.90% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.80% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.23% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.69% | 94.73% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 89.84% | 89.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.72% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.51% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 84.96% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 83.63% | 97.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.24% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.16% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.18% | 97.28% |
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.
| Calluna vulgaris |
| PubChem | 101609672 |
| LOTUS | LTS0135552 |
| wikiData | Q105273211 |