[(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-4-yl] 2-(4-hydroxyphenyl)acetate
| Internal ID | e4b235b6-85c1-4a76-be7c-866a80cae54c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-4-yl] 2-(4-hydroxyphenyl)acetate |
| SMILES (Canonical) | CC(=CCO)COC1C(C(C(C(O1)CO)O)OC(=O)CC2=CC=C(C=C2)O)OC(=O)CC3=CC(=C(C=C3)O)O |
| SMILES (Isomeric) | C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)CC2=CC=C(C=C2)O)OC(=O)CC3=CC(=C(C=C3)O)O |
| InChI | InChI=1S/C27H32O12/c1-15(8-9-28)14-36-27-26(39-23(34)12-17-4-7-19(31)20(32)10-17)25(24(35)21(13-29)37-27)38-22(33)11-16-2-5-18(30)6-3-16/h2-8,10,21,24-32,35H,9,11-14H2,1H3/b15-8+/t21-,24-,25+,26-,27-/m1/s1 |
| InChI Key | VGOWCHBFIVLGCU-CGSNJBTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O12 |
| Molecular Weight | 548.50 g/mol |
| Exact Mass | 548.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-4-yl] 2-(4-hydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/11b36fc0-85b4-11ee-8d94-89baf23306a6.jpg "2D Structure of [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-4-yl] 2-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.25% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.63% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.53% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.89% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.31% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.93% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 84.65% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.63% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.48% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.33% | 96.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.10% | 85.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.91% | 97.53% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.25% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.53% | 97.09% |
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.
| Hymenophyllum barbatum |
| PubChem | 10816446 |
| LOTUS | LTS0026966 |
| wikiData | Q105285940 |