(3S,5R,7aS,11aR)-5-butyl-3-(chloromethyl)-1,2,3,5,6,7a,10,11-octahydropyrrolo[2,1-j]quinolin-7-one
| Internal ID | a577c4e0-0c24-46c1-950b-c911d81567dc |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | (3S,5R,7aS,11aR)-5-butyl-3-(chloromethyl)-1,2,3,5,6,7a,10,11-octahydropyrrolo[2,1-j]quinolin-7-one |
| SMILES (Canonical) | CCCCC1CC(=O)C2C=CCCC23N1C(CC3)CCl |
| SMILES (Isomeric) | CCCC[C@@H]1CC(=O)[C@H]2C=CCC[C@]23N1[C@@H](CC3)CCl |
| InChI | InChI=1S/C17H26ClNO/c1-2-3-6-13-11-16(20)15-7-4-5-9-17(15)10-8-14(12-18)19(13)17/h4,7,13-15H,2-3,5-6,8-12H2,1H3/t13-,14+,15-,17-/m1/s1 |
| InChI Key | VPRLPYUPQWBIPJ-JYYAWHABSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26ClNO |
| Molecular Weight | 295.80 g/mol |
| Exact Mass | 295.1702921 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (3S,5R,7aS,11aR)-5-butyl-3-(chloromethyl)-1,2,3,5,6,7a,10,11-octahydropyrrolo[2,1-j]quinolin-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s5r7as11ar-5-butyl-3-chloromethyl-123567a1011-octahydropyrrolo21-jquinolin-7-one.jpg "2D Structure of (3S,5R,7aS,11aR)-5-butyl-3-(chloromethyl)-1,2,3,5,6,7a,10,11-octahydropyrrolo[2,1-j]quinolin-7-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 | 98.11% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.95% | 93.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.75% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.98% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.95% | 91.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.39% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.63% | 91.81% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.03% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.53% | 92.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.11% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.73% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 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.
| There are no matching plants. |
| PubChem | 101548545 |
| LOTUS | LTS0220301 |
| wikiData | Q105290945 |