O-Acetylisoretuline
| Internal ID | 28e8b576-c415-41b3-ae25-7c0a7624b6ba |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | [(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28N2O3/c1-4-16-12-24-10-9-23-19-7-5-6-8-20(19)25(14(2)26)22(23)18(13-28-15(3)27)17(16)11-21(23)24/h4-8,17-18,21-22H,9-13H2,1-3H3/b16-4-/t17-,18+,21-,22-,23+/m0/s1 |
| InChI Key | PTRWORWVJKGZCI-BFBXXLLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O3 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 49.90 Ų |
| XlogP | 2.00 |
| CHEMBL2262841 |
| 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 | 99.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.78% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 87.40% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.12% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.43% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.75% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.20% | 100.00% |
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.
| Strychnos variabilis |
| PubChem | 14482785 |
| LOTUS | LTS0085739 |
| wikiData | Q105214860 |