(1R,9R,12R,19R)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
| Internal ID | c1c2ab7d-e4a4-4bcc-8d1e-50fe6d73006b |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | (1R,9R,12R,19R)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene |
| SMILES (Canonical) | CCC12CCCN3C1C4(CC3)C(CC2)N(C5=CC=CC=C45)C |
| SMILES (Isomeric) | CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=CC=CC=C45)C |
| InChI | InChI=1S/C20H28N2/c1-3-19-10-6-13-22-14-12-20(18(19)22)15-7-4-5-8-16(15)21(2)17(20)9-11-19/h4-5,7-8,17-18H,3,6,9-14H2,1-2H3/t17-,18-,19-,20-/m1/s1 |
| InChI Key | SNPQKSKEMHGDOU-UAFMIMERSA-N |
| Popularity | 0 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 | 4.20 |
| There are no found synonyms. |
![2D Structure of (1R,9R,12R,19R)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1r9r12r19r-12-ethyl-8-methyl-816-diazapentacyclo106101902701619nonadeca-246-triene.jpg "2D Structure of (1R,9R,12R,19R)-12-ethyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.09% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 87.29% | 91.43% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.18% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.76% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.35% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.91% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.74% | 95.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.98% | 89.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.97% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.02% | 93.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
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.
| Aspidosperma quebracho-blanco |
| PubChem | 16079154 |
| LOTUS | LTS0167739 |
| wikiData | Q104250860 |