[(2R,3S,4R,5R,6R)-3,5-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-4-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate
| Internal ID | da5b29bf-22e0-42b7-96e6-f33c5f242ff9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3S,4R,5R,6R)-3,5-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-4-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(=O)OCC2C(C(C(C(O2)OCC(=CCO)CO)OC(=O)CC3=CC(=C(C=C3)O)O)O)OC(=O)CC4=CC(=C(C=C4)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC/C(=C/CO)/CO)OC(=O)CC3=CC(=C(C=C3)O)O)O)OC(=O)CC4=CC(=C(C=C4)O)O)O)O |
| InChI | InChI=1S/C35H38O17/c36-8-7-21(15-37)16-49-35-34(52-31(46)14-20-3-6-24(40)27(43)11-20)32(47)33(51-30(45)13-19-2-5-23(39)26(42)10-19)28(50-35)17-48-29(44)12-18-1-4-22(38)25(41)9-18/h1-7,9-11,28,32-43,47H,8,12-17H2/b21-7+/t28-,32-,33-,34-,35-/m1/s1 |
| InChI Key | WNICXRZJNXZVLN-DYWMDTDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H38O17 |
| Molecular Weight | 730.70 g/mol |
| Exact Mass | 730.21089974 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6R)-3,5-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-4-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bfbe6c20-8646-11ee-9aeb-3342767130dc.jpg "2D Structure of [(2R,3S,4R,5R,6R)-3,5-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]-4-hydroxy-6-[(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)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 | 99.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.29% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.99% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.78% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.22% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.18% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.64% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.93% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.13% | 80.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.73% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.18% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.87% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.82% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.94% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.03% | 95.64% |
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 |
| Newbouldia laevis |
| PubChem | 162993330 |
| LOTUS | LTS0075554 |
| wikiData | Q105036461 |