[(1S,2S,3Z,4R,6S)-3-(cyanomethylidene)-2,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 3-methylbut-2-enoate
| Internal ID | 407d3d8f-6fad-4e61-9ae6-46ed0c63f7ee |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1S,2S,3Z,4R,6S)-3-(cyanomethylidene)-2,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1C(CC(C(=CC#N)C1O)OC2C(C(C(C(O2)CO)O)O)O)O)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@H]1[C@H](C[C@H](/C(=C\C#N)/[C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C |
| InChI | InChI=1S/C19H27NO10/c1-8(2)5-13(23)30-18-10(22)6-11(9(3-4-20)14(18)24)28-19-17(27)16(26)15(25)12(7-21)29-19/h3,5,10-12,14-19,21-22,24-27H,6-7H2,1-2H3/b9-3+/t10-,11+,12+,14-,15+,16-,17+,18-,19+/m0/s1 |
| InChI Key | FETVEFSIUIGFMX-ICJMCYDYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H27NO10 |
| Molecular Weight | 429.40 g/mol |
| Exact Mass | 429.16349606 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3Z,4R,6S)-3-(cyanomethylidene)-2,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/747820c0-85ab-11ee-93b3-b98e31f79a40.jpg "2D Structure of [(1S,2S,3Z,4R,6S)-3-(cyanomethylidene)-2,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 3-methylbut-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.87% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.93% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.13% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.79% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.74% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.78% | 97.25% |
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.
| Ehretia philippinensis |
| PubChem | 10432770 |
| LOTUS | LTS0098613 |
| wikiData | Q104994193 |