[(1S,2S,4S,9S,10R,17S)-17-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 7c8a97e9-6bf0-46d4-b059-1e96bc35285f |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(1S,2S,4S,9S,10R,17S)-17-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCN2CC3C4CCCC(=O)N4CC(C2C1)C3O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1CCN2C[C@H]3[C@H]4CCCC(=O)N4C[C@@H]([C@@H]2C1)[C@@H]3O |
| InChI | InChI=1S/C20H30N2O4/c1-3-12(2)20(25)26-13-7-8-21-10-14-16-5-4-6-18(23)22(16)11-15(19(14)24)17(21)9-13/h3,13-17,19,24H,4-11H2,1-2H3/b12-3-/t13-,14-,15-,16+,17-,19+/m0/s1 |
| InChI Key | QYYKEXWJXCMUIT-DONCPCHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30N2O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,9S,10R,17S)-17-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fd42ef80-854a-11ee-8e7a-970ad7a2f481.jpg "2D Structure of [(1S,2S,4S,9S,10R,17S)-17-hydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-2-methylbut-2-enoate")
| 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 | 97.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.58% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.41% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.89% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.95% | 92.94% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.69% | 92.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.09% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.87% | 93.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.56% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.56% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.49% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.19% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.07% | 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.
| Pearsonia cajanifolia |
| Pearsonia sessilifolia |
| Robynsiophyton vanderystii |
| PubChem | 102437381 |
| LOTUS | LTS0040477 |
| wikiData | Q104253970 |