[(E)-2-cyano-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 24c72324-631f-4577-8809-42740d8a06a5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(E)-2-cyano-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC(=CCOC2C(C(C(C(O2)CO)O)O)O)C#N)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)OC/C(=C/CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)/C#N)O |
| InChI | InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6+/t16-,18+,19+,20-,21-/m1/s1 |
| InChI Key | ZZGPJESHTGYKSG-IURSYOQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO10 |
| Molecular Weight | 451.40 g/mol |
| Exact Mass | 451.14784599 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(E)-2-cyano-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2a750940-85d9-11ee-9974-fd39a3597d8d.jpg "2D Structure of [(E)-2-cyano-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 | 98.87% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.39% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.49% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.38% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.45% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.17% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.65% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.31% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.82% | 98.75% |
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.
| Ribes nigrum |
| PubChem | 5320164 |
| LOTUS | LTS0159925 |
| wikiData | Q105386795 |