(4aR,5aR,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
| Internal ID | 4b97926f-4f6b-4b36-b93d-c045f82622eb |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aR,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one |
| SMILES (Canonical) | C1C[N+]2(CC3=CCOC4CC(=O)N5C6C4C3CC2C61C7=CC=CC=C75)[O-] |
| SMILES (Isomeric) | C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@@H]2[C@@]61C7=CC=CC=C75)[O-] |
| InChI | InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17+,19-,20-,21+,23?/m0/s1 |
| InChI Key | ADTDBAKUQAKBGZ-LCMDYWDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (4aR,5aR,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/e7d80f20-8132-11ee-8c9a-5544598056ed.jpg "2D Structure of (4aR,5aR,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one")
| 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 | 98.65% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.59% | 86.33% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 93.57% | 88.84% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.34% | 94.62% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.15% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.44% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.81% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.39% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.54% | 85.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.92% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.37% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.66% | 95.88% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.05% | 91.38% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.12% | 95.53% |
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 nux-vomica |
| PubChem | 98121344 |
| LOTUS | LTS0069206 |
| wikiData | Q104909780 |