(4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3E,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline
| Internal ID | bed8fd86-5058-4028-a929-98e2c56cbdec |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3E,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline |
| SMILES (Canonical) | CC=C1CN2CCC3=C(C2CC1C4=CN5C6C7C4OCC=C8C7CC9C6(CCN9C8)C1=CC=CC=C15)NC1=CC=CC=C31 |
| SMILES (Isomeric) | C/C=C\1/CN2CCC3=C([C@H]2C[C@@H]1C4=CN5[C@H]6[C@@H]7[C@H]4OCC=C8[C@@H]7C[C@H]9[C@@]6(CCN9C8)C1=CC=CC=C15)NC1=CC=CC=C31 |
| InChI | InChI=1S/C38H40N4O/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h2-10,12,21,26-27,32-34,36-37,39H,11,13-20H2,1H3/b22-2-/t26-,27-,32+,33-,34-,36-,37-,38+/m0/s1 |
| InChI Key | PTRWWFKHWVYDOM-VTGQLPFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H40N4O |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.32021191 g/mol |
| Topological Polar Surface Area (TPSA) | 34.70 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3E,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline](https://plantaedb.com/storage/docs/compounds/2023/11/b6692d00-86e2-11ee-a27f-b98697588871.jpg "2D Structure of (4aR,5aS,8aR,13aS,15aR,15bR)-15-[(2S,3E,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2,4a,5,5a,7,8,13a,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline")
| 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 | 99.83% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.08% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.81% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.11% | 93.40% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.26% | 95.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.00% | 92.98% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.89% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.69% | 94.08% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.12% | 96.42% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.97% | 90.71% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 86.97% | 85.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.64% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.56% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.44% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.42% | 98.95% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.94% | 95.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL4599 | Q07912 | Tyrosine kinase non-receptor protein 2 | 81.65% | 94.29% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.41% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.34% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.04% | 95.62% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.89% | 91.65% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.65% | 95.88% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.57% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.18% | 82.38% |
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 | 163186545 |
| LOTUS | LTS0104788 |
| wikiData | Q105214867 |