methyl (4S,5E,6S)-4-[2-[(2R)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-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 | 6d4b3233-edbb-467a-b837-73b6c9e6fac7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl (4S,5E,6S)-4-[2-[(2R)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+/t14-,18+,19-,21+,22-,23+,25-,26-/m0/s1 |
| InChI Key | YZPLQRBBARLPFK-GYEISOSQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H34O14 |
| Molecular Weight | 570.50 g/mol |
| Exact Mass | 570.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -1.00 |
| 256498-10-9 |
| (2R)-2-(3,4-Dihydroxyphenyl)-2-methoxyethyl (2S,3E,4S)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate |
![2D Structure of methyl (4S,5E,6S)-4-[2-[(2R)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-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/2023/11/11c41fb0-83ec-11ee-8145-e9686a748621.jpg "2D Structure of methyl (4S,5E,6S)-4-[2-[(2R)-2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-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 | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.89% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.49% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.46% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.80% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.53% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.22% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.37% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.16% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.94% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.26% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.18% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.79% | 96.90% |
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 americana |
| Jasminum grandiflorum |
| PubChem | 10769377 |
| LOTUS | LTS0174507 |
| wikiData | Q105369390 |