(2S,3E,12bR)-2-[4-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]furan-2-yl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
| Internal ID | a0909420-0227-48a9-8ccc-93550adcd8b2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (2S,3E,12bR)-2-[4-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]furan-2-yl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine |
| SMILES (Canonical) | CC=C1CN2CCC3=C(C2CC1C4=CC(=CO4)C5CC6C7=C(CCN6CC5=CC)C8=CC=CC=C8N7)NC9=CC=CC=C39 |
| SMILES (Isomeric) | C/C=C\1/CN2CCC3=C([C@H]2C[C@@H]1C4=CC(=CO4)[C@H]\5C[C@H]6C7=C(CCN6C/C5=C/C)C8=CC=CC=C8N7)NC9=CC=CC=C39 |
| InChI | InChI=1S/C38H40N4O/c1-3-23-20-41-15-13-28-26-9-5-7-11-32(26)39-37(28)34(41)18-30(23)25-17-36(43-22-25)31-19-35-38-29(14-16-42(35)21-24(31)4-2)27-10-6-8-12-33(27)40-38/h3-12,17,22,30-31,34-35,39-40H,13-16,18-21H2,1-2H3/b23-3-,24-4-/t30-,31-,34-,35+/m0/s1 |
| InChI Key | UIUBLTXQAMGWLW-PEFURIBJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H40N4O |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.32021191 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2S,3E,12bR)-2-[4-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]furan-2-yl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine](https://plantaedb.com/storage/docs/compounds/2023/11/c6e472a0-8600-11ee-bae7-6ddb2ebc2cd9.jpg "2D Structure of (2S,3E,12bR)-2-[4-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]furan-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.46% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 92.74% | 96.42% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.71% | 92.98% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.21% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.16% | 98.75% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 86.75% | 85.00% |
| CHEMBL240 | Q12809 | HERG | 86.04% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.15% | 95.51% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.96% | 96.39% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.32% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.29% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.99% | 90.24% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.68% | 95.48% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.51% | 88.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.33% | 93.81% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.02% | 82.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.79% | 98.59% |
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 matopensis |
| PubChem | 14109819 |
| LOTUS | LTS0163176 |
| wikiData | Q105273586 |