(2E)-2-[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
| Internal ID | 15521456-8e55-4052-be24-28c5c27c47d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2E)-2-[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid |
| SMILES (Canonical) | COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC(=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H](/C(=C/C(=O)O)/[C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)/b13-7+/t12-,17+,20+,21-,22+,24-,25-/m0/s1 |
| InChI Key | XJDJODWHDUVAGF-PBJWQFKISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O15 |
| Molecular Weight | 570.50 g/mol |
| Exact Mass | 570.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of (2E)-2-[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2a224ba0-8575-11ee-a8fe-dd52464ae648.jpg "2D Structure of (2E)-2-[(2S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid")
| 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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.42% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.07% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.65% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.90% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.40% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.26% | 99.15% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.15% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 82.31% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.92% | 97.53% |
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.
| Ligustrum lucidum |
| PubChem | 137955102 |
| LOTUS | LTS0093206 |
| wikiData | Q105328883 |