(1S,9R,16R,19R)-16-ethyl-2-methyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-triene
| Internal ID | 8116822d-ce2c-49bb-a15a-1fe7d36346e6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,9R,16R,19R)-16-ethyl-2-methyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-triene |
| SMILES (Canonical) | CCC12CCCN3C1C4(CC2)C(CC3)C5=CC=CC=C5N4C |
| SMILES (Isomeric) | CC[C@]12CCCN3[C@H]1[C@]4(CC2)[C@H](CC3)C5=CC=CC=C5N4C |
| InChI | InChI=1S/C20H28N2/c1-3-19-10-6-13-22-14-9-16-15-7-4-5-8-17(15)21(2)20(16,12-11-19)18(19)22/h4-5,7-8,16,18H,3,6,9-14H2,1-2H3/t16-,18-,19-,20+/m1/s1 |
| InChI Key | OEXGDKRAUFQNRI-AFYVEPGGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28N2 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.225248902 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (1S,9R,16R,19R)-16-ethyl-2-methyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1s9r16r19r-16-ethyl-2-methyl-212-diazapentacyclo106101903801619nonadeca-357-triene.jpg "2D Structure of (1S,9R,16R,19R)-16-ethyl-2-methyl-2,12-diazapentacyclo[10.6.1.01,9.03,8.016,19]nonadeca-3,5,7-triene")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.40% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.93% | 90.24% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 84.76% | 91.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.42% | 89.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.12% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.91% | 96.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.69% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.30% | 95.88% |
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.
| Strempeliopsis strempelioides |
| Vallesia glabra |
| PubChem | 11011917 |
| LOTUS | LTS0101780 |
| wikiData | Q104397654 |