methyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | acb54740-d559-4704-8f18-cdd11b7ef199 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[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)OC)CC(=O)OC3=CC=C(C=C3)CCOC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3=CC=C(C=C3)CCOC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-31-27(40)25(38)23(36)20(12-33)47-31)10-21(34)45-15-6-4-14(5-7-15)8-9-43-30-26(39)24(37)22(35)19(11-32)46-30/h3-7,13,17,19-20,22-27,29-33,35-40H,8-12H2,1-2H3 |
| InChI Key | YZKWKMFJOBZHGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O17 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of methyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f859ef90-86d5-11ee-a8fb-dba119c6365d.jpg "2D Structure of methyl 5-ethylidene-4-[2-oxo-2-[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenoxy]ethyl]-6-[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.14% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.24% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.84% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.91% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.21% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.97% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.49% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.14% | 94.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.09% | 95.83% |
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 excelsior |
| Ligustrum lucidum |
| PubChem | 137796383 |
| LOTUS | LTS0126455 |
| wikiData | Q105369298 |