7-[(3,4-Di-O-acetyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
| Internal ID | bf69d840-60d3-4d8c-b2b1-bbd6b13b03f1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO |
| InChI | InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23-,24-,25-/m1/s1 |
| InChI Key | CMWPZWGBXSNJLC-KUEHFBCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O12 |
| Molecular Weight | 516.40 g/mol |
| Exact Mass | 516.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 0.50 |
| 7-[(3,4-Di-O-acetyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| 84323-21-7 |
![2D Structure of 7-[(3,4-Di-O-acetyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-34-di-o-acetyl-beta-d-glucopyranosyloxy-5-hydroxy-2-4-hydroxyphenyl-4h-1-benzopyran-4-one.jpg "2D Structure of 7-[(3,4-Di-O-acetyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-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 | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.39% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.10% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.75% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.47% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.87% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.81% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 87.54% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.21% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.99% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.14% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.38% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.87% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.58% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101650818 |
| LOTUS | LTS0129161 |
| wikiData | Q104965305 |