[(1S,2R,3S,4Z,5R)-4-(cyanomethylidene)-2,3-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
| Internal ID | 1a453960-c99e-49d9-8c70-d315fc21ae3b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1S,2R,3S,4Z,5R)-4-(cyanomethylidene)-2,3-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate |
| SMILES (Canonical) | C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)C3=CC=CC=C3 |
| SMILES (Isomeric) | C1[C@@H]([C@@H]([C@H](/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC(=O)C3=CC=CC=C3 |
| InChI | InChI=1S/C21H25NO10/c22-7-6-11-12(31-21-19(28)18(27)17(26)14(9-23)32-21)8-13(16(25)15(11)24)30-20(29)10-4-2-1-3-5-10/h1-6,12-19,21,23-28H,8-9H2/b11-6+/t12-,13+,14-,15+,16+,17-,18+,19-,21-/m1/s1 |
| InChI Key | KGOYILLMEBWCAQ-XZQXRLEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO10 |
| Molecular Weight | 451.40 g/mol |
| Exact Mass | 451.14784599 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4Z,5R)-4-(cyanomethylidene)-2,3-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c62db300-8647-11ee-9dac-bda937aae91e.jpg "2D Structure of [(1S,2R,3S,4Z,5R)-4-(cyanomethylidene)-2,3-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.24% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.30% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.48% | 97.53% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.09% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.08% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.29% | 95.93% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.26% | 83.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.34% | 95.50% |
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.
| Lophira lanceolata |
| PubChem | 101670835 |
| LOTUS | LTS0063678 |
| wikiData | Q105140899 |