methyl (2S,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | fca1725a-0685-430b-9aa1-8cd125c6a696 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl (2S,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3S,4R,5S,6R)-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)C=C)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]([C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O)O)C=C)O[C@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3/t13-,14-,18+,20+,21+,22-,24-,25-/m0/s1 |
| InChI Key | WWKVQWHAWPZZDB-IUZZVVFPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O13 |
| Molecular Weight | 540.50 g/mol |
| Exact Mass | 540.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/98988880-8642-11ee-a343-ddc6cfb8c2ed.jpg "2D Structure of methyl (2S,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[(2S,3S,4R,5S,6R)-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 | 99.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.78% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.69% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.81% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.45% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.64% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.68% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.50% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.51% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.23% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.39% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.93% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.98% | 91.19% |
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.
| Olea europaea |
| PubChem | 154497128 |
| LOTUS | LTS0223764 |
| wikiData | Q105314122 |