(1S,2R,15R,16S,21R)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene
| Internal ID | 6394de7a-dfca-4bf7-878c-8da1eac647a3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,2R,15R,16S,21R)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene |
| SMILES (Canonical) | C1CC2C3CCC(C2NC1)C4N3CCC5=C4NC6=CC=CC=C56 |
| SMILES (Isomeric) | C1C[C@@H]2[C@H]3CC[C@@H]([C@@H]2NC1)[C@H]4N3CCC5=C4NC6=CC=CC=C56 |
| InChI | InChI=1S/C20H25N3/c1-2-6-16-12(4-1)13-9-11-23-17-8-7-15(20(23)19(13)22-16)18-14(17)5-3-10-21-18/h1-2,4,6,14-15,17-18,20-22H,3,5,7-11H2/t14-,15+,17-,18-,20-/m1/s1 |
| InChI Key | SBGPASZOVGSOFJ-XXECKMAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25N3 |
| Molecular Weight | 307.40 g/mol |
| Exact Mass | 307.204847810 g/mol |
| Topological Polar Surface Area (TPSA) | 31.10 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,15R,16S,21R)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/180b9b20-849c-11ee-9417-31d07398a9ef.jpg "2D Structure of (1S,2R,15R,16S,21R)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.14% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 91.97% | 97.15% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.45% | 88.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.59% | 95.88% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.46% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.30% | 93.40% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.90% | 96.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.29% | 93.99% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.53% | 95.51% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.55% | 96.39% |
| CHEMBL5028 | O14672 | ADAM10 | 82.76% | 97.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.49% | 92.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.12% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.71% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.04% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.89% | 94.23% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.55% | 91.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.09% | 91.49% |
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.
| Nitraria schoberi |
| PubChem | 11890172 |
| LOTUS | LTS0028880 |
| wikiData | Q105249425 |