methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 69d47352-0fc4-4a43-9796-2c917e1721bd |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-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)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O |
SMILES (Isomeric) | CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O |
InChI | InChI=1S/C40H48O21/c1-3-20-21(22(37(53)54-2)16-57-38(20)61-40-34(51)32(49)31(48)27(15-41)58-40)14-30(47)56-17-28-36(60-29(46)9-6-18-4-7-23(42)25(44)12-18)33(50)35(52)39(59-28)55-11-10-19-5-8-24(43)26(45)13-19/h3-9,12-13,16,21,27-28,31-36,38-45,48-52H,10-11,14-15,17H2,1-2H3 |
InChI Key | RFDRMKCQXGVMFI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H48O21 |
Molecular Weight | 864.80 g/mol |
Exact Mass | 864.26880854 g/mol |
Topological Polar Surface Area (TPSA) | 327.00 Ų |
XlogP | -0.60 |
There are no found synonyms. |
![2D Structure of methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 2D Structure of methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxyoxan-2-yl]methoxy]-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/fd01f860-8656-11ee-8c06-9728dd86ab8d.jpg)
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 | 99.28% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.15% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.76% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.68% | 86.92% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.88% | 96.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 94.25% | 94.73% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.43% | 99.17% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.06% | 95.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.88% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.20% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
CHEMBL3194 | P02766 | Transthyretin | 90.93% | 90.71% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.86% | 95.83% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.43% | 80.78% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.67% | 94.80% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.27% | 94.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.34% | 96.90% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.32% | 92.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.64% | 95.50% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.50% | 96.37% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.06% | 97.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.20% | 97.09% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 94.33% |
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 insularis |
PubChem | 163025701 |
LOTUS | LTS0198409 |
wikiData | Q105235323 |