(1R,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
| Internal ID | 59f2fa67-597c-4925-894e-72ffaafcebdd |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1R,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol |
| SMILES (Canonical) | CCC1=CN2CCC3=C4C=CC=CC4=NC3=C2C=C1C5=CN6C7C(C5O)C8CC9C7(CCN9CC8=CCO)C1=CC=CC=C16 |
| SMILES (Isomeric) | CCC1=CN2CCC3=C4C=CC=CC4=NC3=C2C=C1C5=CN6[C@H]7[C@H]([C@@H]5O)[C@H]\8C[C@H]9[C@@]7(CCN9C/C8=C\CO)C1=CC=CC=C16 |
| InChI | InChI=1S/C38H38N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h3-10,12,17,19,21,27,33-34,36-37,43-44H,2,11,13-16,18,20H2,1H3/b23-12+/t27-,33-,34-,36+,37-,38+/m0/s1 |
| InChI Key | QXXYTXDTJHCEMI-XRIXGUHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H38N4O2 |
| Molecular Weight | 582.70 g/mol |
| Exact Mass | 582.29947647 g/mol |
| Topological Polar Surface Area (TPSA) | 62.50 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1R,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1f9549e0-85ea-11ee-b3f7-af917780994b.jpg "2D Structure of (1R,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol")
| 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 | 98.48% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.37% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.09% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.19% | 89.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.92% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.07% | 94.08% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.80% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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.
| Strychnos nux-vomica |
| PubChem | 163195359 |
| LOTUS | LTS0260223 |
| wikiData | Q105229958 |