2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | 1c4fa18d-af29-4d3a-9da8-1e1db766bb49 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-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)OCCC4=CC(=C(C=C4)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)OCCC4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C32H38O14/c1-2-20-21(14-26(37)42-11-10-18-5-8-23(35)24(36)13-18)22(30(41)43-12-9-17-3-6-19(34)7-4-17)16-44-31(20)46-32-29(40)28(39)27(38)25(15-33)45-32/h2-8,13,16,21,25,27-29,31-36,38-40H,9-12,14-15H2,1H3/b20-2+/t21-,25+,27+,28-,29+,31-,32-/m0/s1 |
| InChI Key | WTYCACYRVDPVSW-WATMQYHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38O14 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-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/a8006770-861c-11ee-ab11-a555c5586a26.jpg "2D Structure of 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.79% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.38% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.61% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.81% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.04% | 95.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.00% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 89.67% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.83% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.62% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.17% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.84% | 95.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.90% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.40% | 80.78% |
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.
| Fraxinus ornus |
| PubChem | 100926555 |
| LOTUS | LTS0108040 |
| wikiData | Q105312858 |