[(1R,2R,4R,5S,9R,10S)-5-hydroxy-6-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 5edbcb1c-9e30-4b1a-af54-1aa85ca6ff2b |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(1R,2R,4R,5S,9R,10S)-5-hydroxy-6-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)OC1CC2C3CC(CN2C(=O)C1O)C4CCCCN4C3 |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]2[C@@H]3C[C@H](CN2C(=O)[C@H]1O)[C@@H]4CCCCN4C3 |
| InChI | InChI=1S/C20H30N2O4/c1-3-12(2)20(25)26-17-9-16-13-8-14(11-22(16)19(24)18(17)23)15-6-4-5-7-21(15)10-13/h3,13-18,23H,4-11H2,1-2H3/b12-3-/t13-,14-,15+,16-,17-,18+/m1/s1 |
| InChI Key | RDUATVRSGAHJIH-ZBNOHDAPSA-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 | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,5S,9R,10S)-5-hydroxy-6-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/2023/11/4063c9d0-8724-11ee-8e59-bbb924b3ade7.jpg "2D Structure of [(1R,2R,4R,5S,9R,10S)-5-hydroxy-6-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.95% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.42% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.83% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.77% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.05% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.42% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.31% | 94.78% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.59% | 98.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.69% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.58% | 97.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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.
| Pearsonia cajanifolia |
| PubChem | 163037181 |
| LOTUS | LTS0225463 |
| wikiData | Q105234470 |