methyl (4R,5E,6S)-5-ethylidene-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 0761dddb-71b6-47aa-9193-7bf3f8ed4a01 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl (4R,5E,6S)-5-ethylidene-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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)OCCC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
SMILES (Isomeric) | C/C=C/1\[C@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
InChI | InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)12-45-29(14)49-31-27(41)25(39)23(37)20(11-33)48-31)9-21(35)44-7-6-13-4-5-18(17(34)8-13)46-30-26(40)24(38)22(36)19(10-32)47-30/h3-5,8,12,15,19-20,22-27,29-34,36-41H,6-7,9-11H2,1-2H3/b14-3+/t15-,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1 |
InChI Key | TZKSBCFVWWWMJO-QMFDDMFHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H42O18 |
Molecular Weight | 702.70 g/mol |
Exact Mass | 702.23711449 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | -2.30 |
There are no found synonyms. |
![2D Structure of methyl (4R,5E,6S)-5-ethylidene-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 2D Structure of methyl (4R,5E,6S)-5-ethylidene-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-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/fb15d8d0-866b-11ee-845c-630a49e0d56b.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.34% | 86.92% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 91.00% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.80% | 94.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.77% | 96.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.32% | 95.89% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.03% | 96.90% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.31% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
CHEMBL3194 | P02766 | Transthyretin | 84.07% | 90.71% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.71% | 95.64% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.85% | 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 angustifolia |
PubChem | 163193522 |
LOTUS | LTS0063260 |
wikiData | Q105268233 |