(4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-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 | a448f5f7-422a-4f06-92c4-33ce3e55c4ac |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-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) | C1CN2CC3=CCOC4CC(=O)N5C6C4C3CC2(C61C7=C5C(=CC=C7)O)O |
| SMILES (Isomeric) | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@]2([C@@]61C7=C5C(=CC=C7)O)O |
| InChI | InChI=1S/C21H22N2O4/c24-14-3-1-2-13-18(14)23-16(25)8-15-17-12-9-21(26)20(13,19(17)23)5-6-22(21)10-11(12)4-7-27-15/h1-4,12,15,17,19,24,26H,5-10H2/t12-,15-,17-,19-,20-,21+/m0/s1 |
| InChI Key | QDZUKFOEQNJEHD-KEAHRCLZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O4 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-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/ce7d6650-85c2-11ee-b965-51a89f436c04.jpg "2D Structure of (4aR,5aR,8aS,13aS,15aS,15bR)-5a,12-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.34% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.30% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.19% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.92% | 95.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.79% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.86% | 94.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.48% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.91% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.50% | 95.00% |
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 | 163056327 |
| LOTUS | LTS0069254 |
| wikiData | Q105219067 |