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]quinolizin-10-ol
| Internal ID | e866c80a-9e61-4ab0-bd0f-7134eac5f1c6 |
| 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]quinolizin-10-ol |
| SMILES (Canonical) | CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=C(N5)C=C(C=C6)O)NC7=CC=CC=C27 |
| SMILES (Isomeric) | CN1CCC2=C(C1CC3CC4C5=C(CCN4CC3C=C)C6=C(N5)C=C(C=C6)O)NC7=CC=CC=C27 |
| InChI | InChI=1S/C30H34N4O/c1-3-18-17-34-13-11-24-22-9-8-20(35)16-26(22)32-30(24)28(34)15-19(18)14-27-29-23(10-12-33(27)2)21-6-4-5-7-25(21)31-29/h3-9,16,18-19,27-28,31-32,35H,1,10-15,17H2,2H3 |
| InChI Key | DGQWMSVZRIPJMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34N4O |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.27326172 g/mol |
| Topological Polar Surface Area (TPSA) | 58.30 Ų |
| XlogP | 5.00 |
| 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]quinolizin-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/66333b40-86c5-11ee-a76e-290c2975a7fc.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]quinolizin-10-ol")
| 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 | 99.69% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.76% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.62% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 92.79% | 96.42% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.05% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.58% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.48% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.97% | 91.49% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.68% | 95.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.51% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.96% | 89.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.20% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.14% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.00% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.22% | 95.89% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.15% | 93.81% |
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.
| Strychnos usambarensis |
| PubChem | 78182284 |
| LOTUS | LTS0086555 |
| wikiData | Q104979155 |