Methyl 2-methyl-4-oxo-5-(3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl)heptanoate
| Internal ID | cabbfeef-39c5-43f9-8a83-4865d5c03dc0 |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | methyl 2-methyl-4-oxo-5-(3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl)heptanoate |
| SMILES (Canonical) | CCC(C1CCCCN2C1CCC2=O)C(=O)CC(C)C(=O)OC |
| SMILES (Isomeric) | CCC(C1CCCCN2C1CCC2=O)C(=O)CC(C)C(=O)OC |
| InChI | InChI=1S/C18H29NO4/c1-4-13(16(20)11-12(2)18(22)23-3)14-7-5-6-10-19-15(14)8-9-17(19)21/h12-15H,4-11H2,1-3H3 |
| InChI Key | NUHKGPDBRUDFLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29NO4 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 63.70 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of Methyl 2-methyl-4-oxo-5-(3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl)heptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-methyl-4-oxo-5-3-oxo-12567899a-octahydropyrrolo12-aazepin-9-ylheptanoate.jpg "2D Structure of Methyl 2-methyl-4-oxo-5-(3-oxo-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-9-yl)heptanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.92% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.70% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.34% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.36% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.01% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.46% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.31% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.29% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.06% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.45% | 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.
| Stemona sessilifolia |
| PubChem | 162879941 |
| LOTUS | LTS0164416 |
| wikiData | Q105185876 |