(9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
| Internal ID | 815b3a7a-53a5-424f-8356-e085b77d102f |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | (9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one |
| SMILES (Canonical) | CCC(C1CCCCN2C1CCC2=O)C3CC(C(=O)O3)C |
| SMILES (Isomeric) | CC[C@@H]([C@H]1CCCCN2[C@H]1CCC2=O)[C@@H]3C[C@H](C(=O)O3)C |
| InChI | InChI=1S/C17H27NO3/c1-3-12(15-10-11(2)17(20)21-15)13-6-4-5-9-18-14(13)7-8-16(18)19/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14+,15+/m1/s1 |
| InChI Key | YUNHIIHOHQDVJJ-SEBNEYGDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27NO3 |
| Molecular Weight | 293.40 g/mol |
| Exact Mass | 293.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c7d0b070-821a-11ee-8765-49fc537c1e30.jpg "2D Structure of (9R,9aS)-9-[(1S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl]-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.37% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.06% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.57% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.87% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.19% | 95.93% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.74% | 91.76% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 81.62% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.02% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.22% | 95.27% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.12% | 98.33% |
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 | 12116760 |
| LOTUS | LTS0086955 |
| wikiData | Q105363958 |