[(2R,3S,4S,5R,6R)-6-[(2S)-2-cyanobutoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 2e53a3c3-4b23-48cf-8965-650873e9d4c2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[(2S)-2-cyanobutoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CCC(COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)C#N |
| SMILES (Isomeric) | CC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)C#N |
| InChI | InChI=1S/C18H23NO10/c1-2-8(5-19)6-28-18-16(25)15(24)14(23)12(29-18)7-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,8,12,14-16,18,20-25H,2,6-7H2,1H3/t8-,12+,14+,15-,16+,18+/m0/s1 |
| InChI Key | QQCPAPQLZRXCKK-TVTSJZQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO10 |
| Molecular Weight | 413.40 g/mol |
| Exact Mass | 413.13219593 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[(2S)-2-cyanobutoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5r6r-6-2s-2-cyanobutoxy-345-trihydroxyoxan-2-ylmethyl-345-trihydroxybenzoate.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[(2S)-2-cyanobutoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate")
| 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 | 98.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.92% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.64% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.92% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.09% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.49% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.81% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.99% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 85.07% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.97% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.61% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.22% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.11% | 89.34% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.43% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.22% | 98.75% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.62% | 80.33% |
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.
| Euphorbia maculata |
| PubChem | 162858664 |
| LOTUS | LTS0268221 |
| wikiData | Q105225742 |