[(2R,3S,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3,4-dihydroxy-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate
| Internal ID | 3019e953-0ed0-4a03-9d83-8c7d1fe26f31 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3,4-dihydroxy-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate |
| SMILES (Canonical) | CC(=CCO)COC1C(C(C(C(O1)COC(=O)CC2=CC(=C(C=C2)O)O)O)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)COC(=O)CC2=CC(=C(C=C2)O)O)O)O)OC(=O)CC3=CC(=C(C=C3)O)O |
| InChI | InChI=1S/C27H32O13/c1-14(6-7-28)12-38-27-26(40-23(34)11-16-3-5-18(30)20(32)9-16)25(36)24(35)21(39-27)13-37-22(33)10-15-2-4-17(29)19(31)8-15/h2-6,8-9,21,24-32,35-36H,7,10-13H2,1H3/b14-6+/t21-,24-,25+,26-,27-/m1/s1 |
| InChI Key | ZKFDABCPJJNVQI-QZWKLUJDSA-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) | 213.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3,4-dihydroxy-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-2-yl]methyl 2-(3,4-dihydroxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5fe6f100-83c6-11ee-9619-5b1c6a75d82b.jpg "2D Structure of [(2R,3S,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)acetyl]oxy-3,4-dihydroxy-6-[(E)-4-hydroxy-2-methylbut-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 | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.88% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.80% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.38% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.61% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.32% | 96.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.81% | 80.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.62% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.56% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.10% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.86% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
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 | 10578852 |
| LOTUS | LTS0192628 |
| wikiData | Q105378414 |