[(2S,3R,4S,5R,6S)-4-acetyloxy-6-[[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,5-dihydroxyoxan-2-yl]methyl acetate
| Internal ID | 2d5cbf84-0f7f-41bc-b456-7d284a3dfb4c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6S)-4-acetyloxy-6-[[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,5-dihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4)O)O)O3)O)O)OC(=O)C)O |
| 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\C4=CC(=C(C=C4)O)O)/O3)O)O)OC(=O)C)O |
| InChI | InChI=1S/C25H24O13/c1-10(26)34-9-18-21(32)24(35-11(2)27)22(33)25(38-18)37-16-6-4-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-29,31-33H,9H2,1-2H3/b17-8+/t18-,21+,22+,24-,25+/m0/s1 |
| InChI Key | SYQJGLLUDJCHQW-QETWUBOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O13 |
| Molecular Weight | 532.40 g/mol |
| Exact Mass | 532.12169082 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6S)-4-acetyloxy-6-[[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,5-dihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/228b9640-85ff-11ee-9d44-63180f05496a.jpg "2D Structure of [(2S,3R,4S,5R,6S)-4-acetyloxy-6-[[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,5-dihydroxyoxan-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 | 99.99% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.75% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.06% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 88.33% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.57% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.03% | 83.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.58% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.51% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.46% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.11% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.10% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.84% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.63% | 92.50% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.70% | 80.78% |
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 bipinnata |
| PubChem | 162868779 |
| LOTUS | LTS0162459 |
| wikiData | Q105263723 |