[(1S,2S,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
| Internal ID | e98a7ab4-5d2f-4cea-be03-95cc7f3d008a |
| Taxonomy | Alkaloids and derivatives > Lupin alkaloids > Sparteine, lupanine, and related alkaloids |
| IUPAC Name | [(1S,2S,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | C1CCN2C(C1)C3CC(C2=O)C4CC(CCN4C3)OC(=O)C5=CC=CN5 |
| SMILES (Isomeric) | C1CCN2[C@@H](C1)[C@@H]3C[C@H](C2=O)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5 |
| InChI | InChI=1S/C20H27N3O3/c24-19-15-10-13(17-5-1-2-8-23(17)19)12-22-9-6-14(11-18(15)22)26-20(25)16-4-3-7-21-16/h3-4,7,13-15,17-18,21H,1-2,5-6,8-12H2/t13-,14+,15+,17+,18+/m1/s1 |
| InChI Key | DDQYUQPEQYHDHG-RCMKLKEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H27N3O3 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/badb3ff0-83d5-11ee-8c8e-9df0b6f64a4d.jpg "2D Structure of [(1S,2S,4S,9R,10S)-16-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate")
| 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 | 98.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.98% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.99% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.52% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.25% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.50% | 89.62% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.23% | 88.42% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.07% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.36% | 91.19% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.52% | 95.51% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.11% | 97.64% |
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.
| Calpurnia aurea |
| PubChem | 163189679 |
| LOTUS | LTS0218652 |
| wikiData | Q104976705 |