methyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Internal ID | 74f0ff88-b0e5-4894-911f-16836efb458d |
Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
IUPAC Name | methyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-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)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O |
InChI | InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1 |
InChI Key | STKUCSFEBXPTAY-HWCHWXRYSA-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. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL5880 | P60568 | Interleukin-2 |
2.59 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.47% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.35% | 86.92% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.58% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.64% | 94.00% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.00% | 95.64% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.21% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.47% | 94.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.68% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
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.
Fraxinus americana |
Ligustrum japonicum |
Ligustrum lucidum |
PubChem | 124432943 |
LOTUS | LTS0250054 |
wikiData | Q105260315 |