(2S,3Z,12bS)-2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
| Internal ID | 08bb4b25-4406-48f0-b3ef-caf6b48a0a34 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (2S,3Z,12bS)-2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine |
| SMILES (Canonical) | CC=C1CN2CCC3=C(C2CC1CC4=NCCC5=C4NC6=CC=CC=C56)NC7=CC=CC=C37 |
| SMILES (Isomeric) | C/C=C/1\CN2CCC3=C([C@@H]2C[C@H]1CC4=NCCC5=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/h2-10,19,27,31-32H,11-17H2,1H3/b18-2+/t19-,27+/m1/s1 |
| InChI Key | QIBOKZAYILIQKG-BRFNCVEQSA-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) | 47.20 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of (2S,3Z,12bS)-2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/9b1da0a0-861d-11ee-9c5b-3b1ebfe8cdb6.jpg "2D Structure of (2S,3Z,12bS)-2-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-ylmethyl)-3-ethylidene-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 | 99.54% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.71% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.47% | 93.40% |
| CHEMBL228 | P31645 | Serotonin transporter | 93.05% | 95.51% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.85% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.16% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.59% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.24% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.21% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.67% | 92.97% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.57% | 96.42% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.82% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.63% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.46% | 82.38% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.31% | 85.49% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.27% | 97.50% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 82.20% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.75% | 95.83% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.65% | 91.71% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 81.51% | 98.33% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 80.74% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.55% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
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 | 163186547 |
| LOTUS | LTS0080052 |
| wikiData | Q105221287 |