[(2R,3S,4S,5R,6S)-6-[(2R)-2-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | fe97facd-14bd-4e66-9f64-3a6a03b5f1eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[(2R)-2-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CCC(C)(C#N)OC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@](C)(C#N)O[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 |
| InChI | InChI=1S/C18H23NO10/c1-3-18(2,7-19)29-17-15(25)14(24)13(23)11(28-17)6-27-16(26)8-4-9(20)12(22)10(21)5-8/h4-5,11,13-15,17,20-25H,3,6H2,1-2H3/t11-,13-,14+,15-,17+,18-/m1/s1 |
| InChI Key | YXKBRNIKHXJLDU-MNSKXBRWSA-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 | -0.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R)-2-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2a4beb20-81d2-11ee-97fb-e142be11fe93.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[(2R)-2-cyanobutan-2-yl]oxy-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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.88% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.76% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.36% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.42% | 95.64% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.05% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.59% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.05% | 83.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.45% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.33% | 94.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.59% | 80.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.22% | 94.80% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.09% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.95% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 81.38% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.89% | 96.61% |
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 | 44203307 |
| LOTUS | LTS0141420 |
| wikiData | Q105367748 |