(1S,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-8-methoxy-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
| Internal ID | c80b8296-f16f-4459-b302-17ab1a543b5e |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1S,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-8-methoxy-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H43N4O3/c1-4-23-20-42-15-12-25-35-30(9-7-11-33(35)47-3)41-37(25)32(42)18-26(23)28-21-43-31-10-6-5-8-29(31)40-14-16-44(2)22-24(13-17-45)27(19-34(40)44)36(38(28)46)39(40)43/h5-11,13,18,20-21,27,34,36,38-39,45-46H,4,12,14-17,19,22H2,1-3H3/q+1/b24-13+/t27-,34-,36-,38+,39-,40+,44?/m0/s1 |
| InChI Key | MPBXTVZTOPAKIA-PHSSQYMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H43N4O3+ |
| Molecular Weight | 627.80 g/mol |
| Exact Mass | 627.33351625 g/mol |
| Topological Polar Surface Area (TPSA) | 68.50 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-8-methoxy-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[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/c7bae4e0-85ec-11ee-b73e-a9c96e8520f9.jpg "2D Structure of (1S,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-8-methoxy-6,7-dihydroindolo[2,3-a]quinolizin-2-yl)-14-(2-hydroxyethylidene)-16-methyl-8-aza-16-azoniahexacyclo[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 | 99.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.42% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.13% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 89.32% | 94.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.54% | 95.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.26% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.20% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.93% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.72% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.45% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.43% | 94.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.82% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
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 guianensis |
| PubChem | 163194371 |
| LOTUS | LTS0045221 |
| wikiData | Q105169320 |