methyl 4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | 8f223102-3553-4eb0-9942-404dbec3410c |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | methyl 4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-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)OC3C(C(C(OC3OCCC4=CC=C(C=C4)O)CO)O)O |
| SMILES (Isomeric) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC3C(C(C(OC3OCCC4=CC=C(C=C4)O)CO)O)O |
| InChI | InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-30-26(40)24(38)22(36)19(11-32)45-30)10-21(35)47-27-25(39)23(37)20(12-33)46-31(27)43-9-8-14-4-6-15(34)7-5-14/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3 |
| InChI Key | KCGGUZYONNLCQX-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 | -1.70 |
| There are no found synonyms. |
![2D Structure of methyl 4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-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/bc6d4200-87ab-11ee-ac56-fbe445d1ae9d.jpg "2D Structure of methyl 4-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-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 | 97.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.57% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.06% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.62% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.09% | 95.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.54% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.24% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.85% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.74% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.51% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.34% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.58% | 85.00% |
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 |
| PubChem | 162908145 |
| LOTUS | LTS0084341 |
| wikiData | Q105138724 |