Brucine N-oxide
| Internal ID | 66f91451-cc00-4739-8300-963b73a61ce2 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-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) | COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC |
| InChI | InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25?/m0/s1 |
| InChI Key | HHHQMKWPZAYIAE-AWRJASDASA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C23H26N2O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 66.10 Ų |
| XlogP | 0.40 |
| Brucine-N-Oxide |
| CHEMBL343357 |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.50% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.35% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.54% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.32% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.44% | 94.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 88.43% | 88.84% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.72% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.64% | 83.82% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.05% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.01% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.95% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.26% | 82.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.04% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.19% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.01% | 97.33% |
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 lucida |
| Strychnos nux-vomica |
| Strychnos wallichiana |
| PubChem | 11122452 |
| LOTUS | LTS0191230 |
| wikiData | Q105028294 |