7,7-Dimethyl-6,7,7A,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-DE]benzo[G]quinolin-7-ium
| Internal ID | 62217ec8-e409-49ea-8ee1-e345611c7a52 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | 11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene |
| SMILES (Canonical) | C[N+]1(CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3)C |
| SMILES (Isomeric) | C[N+]1(CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3)C |
| InChI | InChI=1S/C19H20NO2/c1-20(2)8-7-13-10-16-19(22-11-21-16)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15H,7-9,11H2,1-2H3/q+1 |
| InChI Key | NXTWYDPQNKVDLP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H20NO2+ |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.149403881 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.30 |
| ChemDiv1_024116 |
| Oprea1_698870 |
| Oprea1_737919 |
| (+/-)-ROEMREFIDINE |
| CHEMBL2414988 |
| SCHEMBL15800855 |
| HMS655I04 |
| AKOS001644309 |
![2D Structure of 7,7-Dimethyl-6,7,7A,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-DE]benzo[G]quinolin-7-ium](https://plantaedb.com/storage/docs/compounds/2023/11/77-dimethyl-677a8-tetrahydro-5h-13benzodioxolo654-debenzogquinolin-7-ium.jpg "2D Structure of 7,7-Dimethyl-6,7,7A,8-tetrahydro-5H-[1,3]benzodioxolo[6,5,4-DE]benzo[G]quinolin-7-ium")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.04% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.20% | 93.99% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.98% | 82.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.53% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.06% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.89% | 97.09% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 83.50% | 81.29% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.70% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.46% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.42% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.39% | 91.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.32% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.16% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.01% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
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.
| Anisocycla cymosa |
| Anisocycla jollyana |
| PubChem | 3452141 |
| LOTUS | LTS0256465 |
| wikiData | Q104394657 |