methyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | 7f9a4cde-c58f-4181-8f7f-d4d5d2cdfbba |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | methyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40O17/c1-3-16-17(18(29(42)43-2)13-45-30(16)49-32-28(41)25(38)23(36)19(12-33)46-32)11-22(35)44-14-20-24(37)26(39)27(40)31(47-20)48-21(34)10-9-15-7-5-4-6-8-15/h3-10,13,17,19-20,23-28,30-33,36-41H,11-12,14H2,1-2H3/b10-9+,16-3+/t17-,19+,20+,23+,24+,25-,26-,27+,28+,30+,31-,32-/m1/s1 |
| InChI Key | QJACRUXIMMCUBU-LADZXSPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O17 |
| Molecular Weight | 696.60 g/mol |
| Exact Mass | 696.22654980 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of methyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/167539e0-85c3-11ee-ba65-f3b9909e70bc.jpg "2D Structure of methyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4R,5R,6S)-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.61% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.09% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.16% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.68% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 88.53% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.38% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.42% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.96% | 94.08% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.43% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 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.
| There are no matching plants. |
| PubChem | 163186548 |
| LOTUS | LTS0097651 |
| wikiData | Q105222506 |