[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate
| Internal ID | 528808de-d71b-4cc8-8099-2fc0fbd672b4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=O)CC(O3)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)C[C@H](O3)C4=CC(=C(C=C4)O)O)O)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25-,26+,27+/m0/s1 |
| InChI Key | XZJFDPWKIXOQLU-BBFRFBKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O14 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/031375a0-8610-11ee-ba22-5527e057a303.jpg "2D Structure of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[[(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-hydroxyoxan-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.95% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.72% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.00% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.42% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.50% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.26% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.05% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.90% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.11% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.85% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.40% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.75% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.13% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.17% | 86.92% |
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.
| Bidens pilosa |
| PubChem | 162944468 |
| LOTUS | LTS0079549 |
| wikiData | Q105344972 |