3-ethenyl-9-methoxy-2-[(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
| Internal ID | 8b36960d-7e07-4df7-85fe-d0a0c1c6c1c8 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 3-ethenyl-9-methoxy-2-[(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H32N4O2/c1-4-18-17-35-12-10-23-25-16-21(37-3)6-8-27(25)34-31(23)29(35)14-19(18)13-28-30-22(9-11-32-28)24-15-20(36-2)5-7-26(24)33-30/h4-9,11,15-16,18-19,29,33-34H,1,10,12-14,17H2,2-3H3 |
| InChI Key | HJDMYPURJXUHSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H32N4O2 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.25252628 g/mol |
| Topological Polar Surface Area (TPSA) | 66.20 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 3-ethenyl-9-methoxy-2-[(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/f9e4c740-85a1-11ee-a64c-47fe5e1cfd7b.jpg "2D Structure of 3-ethenyl-9-methoxy-2-[(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine")
| 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 | 99.43% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.21% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.15% | 96.09% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 98.94% | 95.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.09% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.48% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.45% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.11% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.87% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.73% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.72% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.59% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.26% | 97.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.36% | 92.98% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.49% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.16% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 84.99% | 98.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.56% | 91.71% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.46% | 85.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.94% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.06% | 86.33% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.71% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.36% | 98.75% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.80% | 96.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.77% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.68% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.59% | 97.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.23% | 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.
| Cinchona calisaya |
| PubChem | 162933744 |
| LOTUS | LTS0064218 |
| wikiData | Q105029165 |