3-Methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-3-enenitrile
| Internal ID | 75c30c10-db82-46ef-86ae-345c66bec3bd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | 3-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-3-enenitrile |
| SMILES (Canonical) | CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O |
| SMILES (Isomeric) | CC(=C)C(C#N)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O |
| InChI | InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3 |
| InChI Key | BHUCUDQLYLLDIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO10 |
| Molecular Weight | 391.37 g/mol |
| Exact Mass | 391.14784599 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | -2.90 |
| DTXSID601126859 |
| 3-Butenenitrile, 2-[(6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy]-3-methyl-, (2S)- |
![2D Structure of 3-Methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-3-enenitrile](https://plantaedb.com/storage/docs/compounds/2023/11/3-butenenitrile-2-6-o-alpha-l-arabinopyranosyl-beta-d-glucopyranosyloxy-3-methyl-2s-.jpg "2D Structure of 3-Methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-3-enenitrile")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.81% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.84% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.50% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.81% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.95% | 95.58% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.02% | 83.82% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.77% | 97.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.32% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.53% | 95.83% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.84% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.35% | 96.47% |
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.
| Vachellia sieberiana var. woodii |
| PubChem | 4479453 |
| LOTUS | LTS0129256 |
| wikiData | Q104936236 |