2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | 74a3c428-d988-450e-b87a-7dd1364d6371 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| SMILES (Canonical) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OCCC3=CC=C(C=C3)O)CC(=O)OCC4C(C(C(C(O4)OCCC5=CC=C(C=C5)O)O)O)O |
| SMILES (Isomeric) | C/C=C/1\[C@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC=C(C=C3)O)CC(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OCCC5=CC=C(C=C5)O)O)O)O |
| InChI | InChI=1S/C38H48O18/c1-2-23-24(15-28(42)52-18-27-30(44)32(46)33(47)37(55-27)51-14-12-20-5-9-22(41)10-6-20)25(35(49)50-13-11-19-3-7-21(40)8-4-19)17-53-36(23)56-38-34(48)31(45)29(43)26(16-39)54-38/h2-10,17,24,26-27,29-34,36-41,43-48H,11-16,18H2,1H3/b23-2+/t24-,26-,27-,29-,30-,31+,32+,33-,34-,36+,37-,38+/m1/s1 |
| InChI Key | LIZINHINKPEWIG-SFHWZSJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O18 |
| Molecular Weight | 792.80 g/mol |
| Exact Mass | 792.28406468 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1b0c5370-855a-11ee-8197-29e9f3b8e711.jpg "2D Structure of 2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.39% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.58% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.97% | 94.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.98% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.73% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.68% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 162999582 |
| LOTUS | LTS0081309 |
| wikiData | Q105152445 |