[(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate
| Internal ID | 374834d2-2518-4105-81a3-a891f4602b69 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28N2O11/c27-9-8-14-16(37-26-22(33)21(32)20(31)18(12-29)38-26)11-17(36-24(34)13-5-2-1-3-6-13)23(19(14)30)39-25(35)15-7-4-10-28-15/h1-8,10,16-23,26,28-33H,11-12H2/b14-8-/t16-,17+,18+,19-,20-,21-,22+,23-,26+/m0/s1 |
| InChI Key | CPYMRMLEZYENLQ-GFLIQAPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H28N2O11 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.16930971 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2c1da8e0-8758-11ee-b165-cb5646f524a1.jpg "2D Structure of [(1R,2S,3E,4S,6R)-6-benzoyloxy-3-(cyanomethylidene)-2-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 1H-pyrrole-2-carboxylate")
| 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 | 96.05% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.10% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.29% | 95.83% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.26% | 94.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.33% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.86% | 89.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.82% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 83.80% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.53% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.12% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.56% | 95.64% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.48% | 94.97% |
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.
| Campylospermum glaucum |
| PubChem | 162885937 |
| LOTUS | LTS0168069 |
| wikiData | Q104967853 |