1-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone
| Internal ID | 5806c869-8598-4734-b19b-ff66373a400a |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | 1-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone |
| SMILES (Canonical) | CCC12CCCN3C1C4(CC3)C(CC2)N(C5=CC=CC=C45)C(=O)C |
| SMILES (Isomeric) | CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=CC=CC=C45)C(=O)C |
| InChI | InChI=1S/C21H28N2O/c1-3-20-10-6-13-22-14-12-21(19(20)22)16-7-4-5-8-17(16)23(15(2)24)18(21)9-11-20/h4-5,7-8,18-19H,3,6,9-14H2,1-2H3/t18-,19-,20-,21-/m1/s1 |
| InChI Key | GAVJVWWZBPAPEL-XRXFAXGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28N2O |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.220163521 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 1-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/30c26cd0-85e0-11ee-9d7e-49909cb7fd7f.jpg "2D Structure of 1-[(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone")
| 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 | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.66% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.83% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.38% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.33% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.72% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.72% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.39% | 90.24% |
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.
| Geissospermum argenteum |
| Rhazya stricta |
| PubChem | 13943056 |
| LOTUS | LTS0179662 |
| wikiData | Q104888206 |