2-(3,4-dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate
| Internal ID | cec8fa19-e7e1-4d87-bcac-c7650bc59588 |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O10/c27-17-4-1-15(2-5-17)7-9-33-22-14-35-23(30)12-18-19(13-36-26(32)24(18)22)25(31)34-10-8-16-3-6-20(28)21(29)11-16/h1-6,11,13,18,22,24,26-29,32H,7-10,12,14H2/t18-,22-,24+,26-/m1/s1 |
| InChI Key | PMJDDRRWBZBABZ-NJIKAJNOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H28O10 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4f086210-8526-11ee-a15b-75f4fb40cc12.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)ethyl (1R,4aS,9S,9aS)-1-hydroxy-9-[2-(4-hydroxyphenyl)ethoxy]-6-oxo-1,4a,5,8,9,9a-hexahydropyrano[3,4-d]oxepine-4-carboxylate")
| 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 | 98.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.62% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.19% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.11% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.60% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.41% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.48% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 86.08% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.00% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.43% | 86.92% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.53% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.96% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.46% | 100.00% |
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.
| Jasminum multiflorum |
| PubChem | 14488040 |
| LOTUS | LTS0079370 |
| wikiData | Q105211517 |