[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
| Internal ID | f9613008-8d6a-45a0-a3e8-59ddf31b2adb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O |
| InChI | InChI=1S/C28H24O13/c29-14-9-17(32)20-18(10-14)39-25(13-6-7-15(30)16(31)8-13)26(22(20)34)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)12-4-2-1-3-5-12/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21+,23+,24-,28+/m1/s1 |
| InChI Key | PCWHVEGCZALKKT-LPLXGARPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O13 |
| Molecular Weight | 568.50 g/mol |
| Exact Mass | 568.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0122e60-855b-11ee-9071-295a06ab8b33.jpg "2D Structure of [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate")
| 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 | 98.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.84% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.98% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.16% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.75% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.22% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.57% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.32% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.19% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 85.42% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.92% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.45% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.97% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.91% | 98.75% |
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.
| Vaccinium macrocarpon |
| Vauquelinia corymbosa |
| PubChem | 11563181 |
| LOTUS | LTS0087795 |
| wikiData | Q104074122 |