[(2R,3S,4S,5R)-3-acetyloxy-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxyoxolan-2-yl]methyl acetate
| Internal ID | eea246c4-b6ff-4c51-9b05-2120e1bd48ce |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R)-3-acetyloxy-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxyoxolan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C |
| InChI | InChI=1S/C24H22O13/c1-9(25)33-8-17-22(34-10(2)26)20(32)24(36-17)37-23-19(31)18-15(30)6-12(27)7-16(18)35-21(23)11-3-4-13(28)14(29)5-11/h3-7,17,20,22,24,27-30,32H,8H2,1-2H3/t17-,20+,22-,24-/m1/s1 |
| InChI Key | LAOQDEYIAWLOHQ-LWSJSWBQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O13 |
| Molecular Weight | 518.40 g/mol |
| Exact Mass | 518.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R)-3-acetyloxy-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxyoxolan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/82d32aa0-85b3-11ee-aae9-7145572a1706.jpg "2D Structure of [(2R,3S,4S,5R)-3-acetyloxy-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxyoxolan-2-yl]methyl 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 | 99.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.36% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.53% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.17% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.45% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.72% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.50% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.13% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.17% | 95.78% |
| CHEMBL3194 | P02766 | Transthyretin | 83.22% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.77% | 94.42% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.54% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.19% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
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.
| Rodgersia podophylla |
| PubChem | 162898366 |
| LOTUS | LTS0083700 |
| wikiData | Q105148805 |