(2R,3R,12bS)-3-ethyl-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
| Internal ID | e014f341-12a3-419a-b2d8-719da1abb6cf |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (2R,3R,12bS)-3-ethyl-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine |
| SMILES (Canonical) | CCC1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 |
| SMILES (Isomeric) | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 |
| InChI | InChI=1S/C29H30N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-11,13,18-19,27,31-32H,2,12,14-17H2,1H3/t18-,19-,27-/m0/s1 |
| InChI Key | QODPASWLKWJHBB-BATDWUPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30N4 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.24704697 g/mol |
| Topological Polar Surface Area (TPSA) | 47.70 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (2R,3R,12bS)-3-ethyl-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/6e37cfc0-8708-11ee-a8fa-1de5a64f2ca2.jpg "2D Structure of (2R,3R,12bS)-3-ethyl-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 98.53% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.21% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.30% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.08% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.10% | 97.25% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.71% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.39% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.05% | 97.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.72% | 93.40% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.97% | 92.98% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 86.89% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 86.58% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.32% | 93.10% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 84.10% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.96% | 92.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.60% | 97.64% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.86% | 95.51% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.86% | 96.39% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.80% | 95.00% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 80.09% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.02% | 93.31% |
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 potatorum |
| PubChem | 163195424 |
| LOTUS | LTS0133041 |
| wikiData | Q105224817 |