methyl 4-[2-[4-[2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | 191c3986-3e5c-4f28-be7c-be28abbc6c28 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl 4-[2-[4-[2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-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)COC(=O)C)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)COC(=O)C)O)O)O |
| InChI | InChI=1S/C33H44O18/c1-4-18-19(20(30(43)44-3)13-47-31(18)51-33-29(42)26(39)24(37)21(12-34)49-33)11-23(36)48-17-7-5-16(6-8-17)9-10-45-32-28(41)27(40)25(38)22(50-32)14-46-15(2)35/h4-8,13,19,21-22,24-29,31-34,37-42H,9-12,14H2,1-3H3 |
| InChI Key | LZSKQERTJWCNPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O18 |
| Molecular Weight | 728.70 g/mol |
| Exact Mass | 728.25276455 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of methyl 4-[2-[4-[2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/09563c20-8226-11ee-be4a-4f07ce81fc46.jpg "2D Structure of methyl 4-[2-[4-[2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]phenoxy]-2-oxoethyl]-5-ethylidene-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 | 98.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.16% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.07% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.04% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.95% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.04% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.64% | 97.53% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.90% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.08% | 94.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.76% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.42% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.33% | 94.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.05% | 92.62% |
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 | 162960749 |
| LOTUS | LTS0256050 |
| wikiData | Q105160107 |