methyl (2R,3R,4S)-3-ethenyl-4-[2-oxo-2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | d7a5c735-23d4-4b5c-a358-a83700bf9038 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | methyl (2R,3R,4S)-3-ethenyl-4-[2-oxo-2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38O19/c1-3-13-14(15(29(43)44-2)10-46-30(13)51-32-28(42)25(39)23(37)19(9-33)49-32)7-22(36)45-11-20-24(38)26(40)27(41)31(50-20)48-18-8-17-12(6-16(18)34)4-5-21(35)47-17/h3-6,8,10,13-14,19-20,23-28,30-34,37-42H,1,7,9,11H2,2H3/t13-,14+,19+,20+,23-,24-,25+,26+,27-,28-,30-,31-,32+/m1/s1 |
| InChI Key | YNOUJPHGTJKBFJ-LHEHEVGASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H38O19 |
| Molecular Weight | 726.60 g/mol |
| Exact Mass | 726.20072898 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of methyl (2R,3R,4S)-3-ethenyl-4-[2-oxo-2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ae2f4810-8643-11ee-a29f-778644bc5834.jpg "2D Structure of methyl (2R,3R,4S)-3-ethenyl-4-[2-oxo-2-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.53% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.94% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.93% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.40% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.11% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.44% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.85% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.03% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.15% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.31% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.22% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.99% | 91.24% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.94% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.31% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.86% | 96.90% |
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 chinensis |
| PubChem | 163056133 |
| LOTUS | LTS0075477 |
| wikiData | Q105351051 |