methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | 34a28281-aee3-428f-95aa-eab695afd1b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C(C1CC(=O)OCCC2=CC(=C(C=C2)O)O)CC=O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC(C(C1CC(=O)OCCC2=CC(=C(C=C2)O)O)CC=O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C25H32O14/c1-35-23(34)15-11-37-24(39-25-22(33)21(32)20(31)18(10-27)38-25)13(4-6-26)14(15)9-19(30)36-7-5-12-2-3-16(28)17(29)8-12/h2-3,6,8,11,13-14,18,20-22,24-25,27-29,31-33H,4-5,7,9-10H2,1H3 |
| InChI Key | WDYYXHRRDDQKPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O14 |
| Molecular Weight | 556.50 g/mol |
| Exact Mass | 556.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/75867890-86f3-11ee-bb12-197c1ce67e17.jpg "2D Structure of methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-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 | 99.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.75% | 94.73% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.32% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.11% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.82% | 90.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.90% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.59% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.59% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.55% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.66% | 90.71% |
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 japonicum |
| Ligustrum lucidum |
| Ligustrum vulgare |
| PubChem | 162899048 |
| LOTUS | LTS0167553 |
| wikiData | Q104392932 |