1-[(4R,12R,13S,14S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
| Internal ID | fa534883-d42b-45cc-95c2-8c93517d4d00 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | 1-[(4R,12R,13S,14S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1C2C3C4CC5C2(CCN5CC4=CCOC3O)C6=CC=CC=C61 |
| SMILES (Isomeric) | CC(=O)N1[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@]2(CCN5CC4=CCO[C@@H]3O)C6=CC=CC=C61 |
| InChI | InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18-,19+,20-,21+/m0/s1 |
| InChI Key | QSDMAJZSSDNJPO-FYWOQVLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 1-[(4R,12R,13S,14S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/ab33ba50-8500-11ee-8114-a96283262ab7.jpg "2D Structure of 1-[(4R,12R,13S,14S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-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 | 99.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.61% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 85.55% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.97% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.49% | 80.71% |
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 potatorum |
| PubChem | 163059967 |
| LOTUS | LTS0144733 |
| wikiData | Q105226881 |