[(1S,2S,4S,9S,10R,13S,17R)-13,17-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 48c93090-9784-4c77-be40-2f0174499d01 |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(1S,2S,4S,9S,10R,13S,17R)-13,17-dihydroxy-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)OC1CCN2CC3C4CCC(C(=O)N4CC(C2C1)C3O)O |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1CCN2C[C@H]3[C@H]4CC[C@@H](C(=O)N4C[C@@H]([C@@H]2C1)[C@H]3O)O |
| InChI | InChI=1S/C20H30N2O5/c1-3-11(2)20(26)27-12-6-7-21-9-13-15-4-5-17(23)19(25)22(15)10-14(18(13)24)16(21)8-12/h3,12-18,23-24H,4-10H2,1-2H3/b11-3-/t12-,13-,14-,15+,16-,17-,18-/m0/s1 |
| InChI Key | ATRRNWLGGVBVEO-SWXLVILASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30N2O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,9S,10R,13S,17R)-13,17-dihydroxy-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/2023/11/21cec260-8572-11ee-902f-fd510262dae4.jpg "2D Structure of [(1S,2S,4S,9S,10R,13S,17R)-13,17-dihydroxy-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 | 96.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.94% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.71% | 93.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.17% | 96.43% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.67% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.73% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.23% | 88.33% |
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 | 162971387 |
| LOTUS | LTS0198319 |
| wikiData | Q104918637 |