(1R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
| Internal ID | 03f01c50-2efc-4010-b901-3b77cf3807c9 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| SMILES (Canonical) | C1CN2CC(C3CC2C14C5C3=CCC(=O)N5C6=CC=CC=C46)CCO |
| SMILES (Isomeric) | C1CN2C[C@H]([C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46)CCO |
| InChI | InChI=1S/C21H24N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,13,15,18,20,24H,6-12H2/t13-,15+,18+,20+,21-/m1/s1 |
| InChI Key | MNDSMOZRDTXEHY-GILOPPEBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O2 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 43.80 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (1R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/47f79b50-8701-11ee-98ff-5fff089e5457.jpg "2D Structure of (1R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one")
| 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 | 95.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.33% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.10% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.04% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.59% | 82.69% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.09% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.72% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.66% | 91.65% |
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 | 162902981 |
| LOTUS | LTS0114001 |
| wikiData | Q105168299 |