ethyl 3-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
| Internal ID | 8f418928-5f2f-4705-ab75-e70f87e85166 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | ethyl 3-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O13/c1-6-33-23(32)8-7-18-11-19-9-10-34-20(19)12-21(18)39-27-26(38-17(5)31)25(37-16(4)30)24(36-15(3)29)22(40-27)13-35-14(2)28/h9-12,22,24-27H,6-8,13H2,1-5H3/t22-,24-,25+,26-,27-/m1/s1 |
| InChI Key | WRDUEDCDAVJOLF-UIKHAHSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O13 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of ethyl 3-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/39ef21b0-8591-11ee-975b-11d0e877e056.jpg "2D Structure of ethyl 3-[6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.77% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.66% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.10% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.99% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.28% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.00% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.00% | 92.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.05% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.18% | 91.19% |
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.
| Cullen plicatum |
| PubChem | 100989742 |
| LOTUS | LTS0084884 |
| wikiData | Q105311182 |