(1R,5S)-3-(3-Oxo-butyl)-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
| Internal ID | 19b893a3-8484-471f-ac6c-1114d12c3d13 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Cytisine and derivatives |
| IUPAC Name | (1R,9S)-11-(3-oxobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| SMILES (Canonical) | CC(=O)CCN1CC2CC(C1)C3=CC=CC(=O)N3C2 |
| SMILES (Isomeric) | CC(=O)CCN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2 |
| InChI | InChI=1S/C15H20N2O2/c1-11(18)5-6-16-8-12-7-13(10-16)14-3-2-4-15(19)17(14)9-12/h2-4,12-13H,5-10H2,1H3/t12-,13+/m0/s1 |
| InChI Key | XXSOVMSTJJYBOO-QWHCGFSZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20N2O2 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 40.60 Ų |
| XlogP | 0.30 |
| DTXSID901119706 |
| BDBM50240956 |
| (1R,5S)-1,2,3,4,5,6-Hexahydro-3-(3-oxobutyl)-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one |
| (1R,5S)-3-(3-Oxo-butyl)-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one |
| 64408-08-8 |
![2D Structure of (1R,5S)-3-(3-Oxo-butyl)-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r5s-3-3-oxo-butyl-123456-hexahydro-15-methano-pyrido12-a15diazocin-8-one.jpg "2D Structure of (1R,5S)-3-(3-Oxo-butyl)-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.41% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.64% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.29% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.12% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.04% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.50% | 97.09% |
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.
| Maackia amurensis |
| Maackia hupehensis |
| Sophora koreensis |
| PubChem | 44398032 |
| LOTUS | LTS0118270 |
| wikiData | Q105344185 |