(4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-11-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
| Internal ID | e957b740-abca-41c9-886d-64f5d106e3e6 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-11-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)C34CCN5C3(CC6C7C4N2C(=O)CC7OCC=C6C5)O)O |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)[C@]34CCN5[C@]3(C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)O)O |
| InChI | InChI=1S/C22H24N2O5/c1-28-14-3-2-13-18(19(14)26)24-16(25)8-15-17-12-9-22(27)21(13,20(17)24)5-6-23(22)10-11(12)4-7-29-15/h2-4,12,15,17,20,26-27H,5-10H2,1H3/t12-,15-,17-,20-,21-,22+/m0/s1 |
| InChI Key | HCWYEQUXDRUQHN-WQDZIMBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O5 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.16852187 g/mol |
| Topological Polar Surface Area (TPSA) | 82.50 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-11-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/f35b4680-8349-11ee-8f54-e7d91e0b4489.jpg "2D Structure of (4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-11-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.29% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.49% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.88% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.18% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.10% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.15% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.09% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.08% | 97.09% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.95% | 98.00% |
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 | 163011471 |
| LOTUS | LTS0205191 |
| wikiData | Q105026028 |