[(2R,3S,4S,5R,6R)-6-(3-cyanobutan-2-yloxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | a73d16eb-338e-482c-a084-f44ef3f083f3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-(3-cyanobutan-2-yloxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CC(C#N)C(C)OC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(C#N)C(C)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/c1-7(5-19)8(2)28-18-16(25)15(24)14(23)12(29-18)6-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,7-8,12,14-16,18,20-25H,6H2,1-2H3/t7?,8?,12-,14-,15+,16-,18-/m1/s1 |
| InChI Key | BJSQAZHGKQFORZ-IUBSJLCUSA-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 | -0.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-(3-cyanobutan-2-yloxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5r6r-6-3-cyanobutan-2-yloxy-345-trihydroxyoxan-2-ylmethyl-345-trihydroxybenzoate.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-(3-cyanobutan-2-yloxy)-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 | 98.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.11% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.03% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.65% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.98% | 94.80% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.55% | 95.64% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.57% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.52% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.04% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.72% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.36% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.29% | 95.17% |
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 | 44203308 |
| LOTUS | LTS0211048 |
| wikiData | Q104937337 |