(2R,3Z,12bR)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
| Internal ID | ceaa752d-41ae-4813-933b-9c4d0849093b |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (2R,3Z,12bR)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H28N4/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/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2+/t19-,27+/m0/s1 |
| InChI Key | VUMZOPMHFVDIMF-RGWQBFDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H28N4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.23139691 g/mol |
| Topological Polar Surface Area (TPSA) | 47.70 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (2R,3Z,12bR)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/080ffe10-8591-11ee-a8b6-495eb3de7dc5.jpg "2D Structure of (2R,3Z,12bR)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-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 | 99.60% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.65% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.13% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.12% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.14% | 92.98% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.93% | 90.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.75% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.57% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.90% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.80% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.28% | 89.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 87.16% | 95.12% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.05% | 96.39% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 85.18% | 98.33% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.65% | 96.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 84.14% | 85.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.92% | 95.83% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.77% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.42% | 93.10% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.78% | 95.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.69% | 97.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.02% | 95.51% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.99% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.54% | 94.45% |
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 | 163186006 |
| LOTUS | LTS0133903 |
| wikiData | Q105297330 |