4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione
| Internal ID | a822d70c-39d6-4918-8ac6-4418fd881356 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 4-chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione |
| SMILES (Canonical) | CC1(C2CC(C(C(C2=O)(C3=C4C1C(=O)N(C4=CC=C3)C)N=C=S)(C)C=C)Cl)C |
| SMILES (Isomeric) | CC1(C2CC(C(C(C2=O)(C3=C4C1C(=O)N(C4=CC=C3)C)N=C=S)(C)C=C)Cl)C |
| InChI | InChI=1S/C22H23ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-9,13,15,17H,1,10H2,2-5H3 |
| InChI Key | RBPIZRWOMRMEOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23ClN2O2S |
| Molecular Weight | 414.90 g/mol |
| Exact Mass | 414.1168768 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c2d2d050-84b3-11ee-95f1-89c24d3589bb.jpg "2D Structure of 4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),11,13-triene-9,16-dione")
| 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 | 99.68% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.22% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.96% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.25% | 94.45% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.54% | 96.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.51% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.02% | 95.88% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.21% | 93.40% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.71% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.21% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.32% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.61% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 162907443 |
| LOTUS | LTS0084252 |
| wikiData | Q104196443 |