[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate
| Internal ID | 2ab032de-ed86-4a2f-88bc-7872e97c18fa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@H]([C@](CO2)(CO)O)O)O)O)O |
| InChI | InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3/t8-,10-,11+,12-,13-,14+,15-,16-/m1/s1 |
| InChI Key | ZIEQNJFDWXPCBV-VEVZXMKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O11 |
| Molecular Weight | 396.39 g/mol |
| Exact Mass | 396.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9b409600-855b-11ee-9d07-03fd572f1b6a.jpg "2D Structure of [(2S,3R,4S,5S,6R)-6-[[(2R,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbutanoate")
| 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 | 97.19% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.68% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.16% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.21% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.88% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.57% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.33% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.29% | 82.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.11% | 92.32% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.73% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.69% | 96.95% |
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.
| Coffea arabica |
| PubChem | 162879876 |
| LOTUS | LTS0114166 |
| wikiData | Q105376281 |