(2S,3E,12bS)-3-ethylidene-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
| Internal ID | c19497ea-e746-4df8-bdd5-fb30eaa834dc |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (2S,3E,12bS)-3-ethylidene-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine |
| SMILES (Canonical) | CC=C1CN2CCC3=C(C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 |
| SMILES (Isomeric) | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 |
| InChI | InChI=1S/C29H32N4/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/h2-10,19,26-27,30-32H,11-17H2,1H3/b18-2-/t19-,26+,27-/m0/s1 |
| InChI Key | RQSFGJSHAUAWKX-CKUPHUKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32N4 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.26269704 g/mol |
| Topological Polar Surface Area (TPSA) | 46.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (2S,3E,12bS)-3-ethylidene-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/81e2bc70-86fe-11ee-8ac7-3540f6546dbb.jpg "2D Structure of (2S,3E,12bS)-3-ethylidene-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,4,6,7,12,12b-hexahydro-1H-indolo[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 | 97.90% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.95% | 96.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 94.42% | 95.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.21% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.17% | 96.42% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.74% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.53% | 98.59% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.96% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.39% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.22% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.99% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.60% | 82.38% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 81.53% | 97.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.21% | 95.83% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.08% | 85.00% |
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 ngouniensis |
| PubChem | 21724483 |
| LOTUS | LTS0169794 |
| wikiData | Q105243542 |