3-Ethenyl-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
| Internal ID | d42b8b94-7717-4308-905d-f75dfecf4b09 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 3-ethenyl-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| SMILES (Canonical) | CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 |
| SMILES (Isomeric) | CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 |
| InChI | InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3 |
| InChI Key | JICXOAIUPFUZPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34N4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.27834710 g/mol |
| Topological Polar Surface Area (TPSA) | 38.10 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 3-Ethenyl-2-[(2-methyl-1,3,4,9-tetrahydropyrido[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/2023/11/67c94820-8585-11ee-949c-e3e661001c3e.jpg "2D Structure of 3-Ethenyl-2-[(2-methyl-1,3,4,9-tetrahydropyrido[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 | 99.55% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.20% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.73% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.86% | 93.99% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 91.97% | 96.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.14% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.05% | 93.81% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.95% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.90% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.77% | 97.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.94% | 96.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.28% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.08% | 94.45% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.89% | 92.12% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.58% | 90.71% |
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.
| Avicennia officinalis |
| Strychnos usambarensis |
| PubChem | 5089095 |
| LOTUS | LTS0054770 |
| wikiData | Q105303536 |