(4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[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 | dcb676a7-d437-4919-9f21-b76c625f621b |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[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) | CCC1CN2CCC3=C(C2CC1C4=CN5C6C7C4OCC=C8C7CC9C6(CCN9C8)C1=CC=CC=C15)NC1=CC=CC=C31 |
| SMILES (Isomeric) | CC[C@H]1CN2CCC3=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/C38H42N4O/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/h3-10,12,21-22,26-27,32-34,36-37,39H,2,11,13-20H2,1H3/t22-,26-,27-,32-,33-,34-,36+,37+,38+/m0/s1 |
| InChI Key | UQQBZCDWWWIDMS-JBICJCQHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42N4O |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.33586198 g/mol |
| Topological Polar Surface Area (TPSA) | 34.70 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[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/2023/11/2976ca70-880c-11ee-a265-93ad474e0f29.jpg "2D Structure of (4aR,5aS,8aR,13aR,15aS,15bR)-15-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.27% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.27% | 95.00% |
| CHEMBL240 | Q12809 | HERG | 97.74% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.44% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.23% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.65% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.07% | 94.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.03% | 90.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.47% | 97.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.06% | 91.71% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 87.58% | 85.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.34% | 88.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 85.67% | 96.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.55% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.64% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.72% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.14% | 94.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.04% | 82.69% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.44% | 93.81% |
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 potatorum |
| PubChem | 163185646 |
| LOTUS | LTS0275014 |
| wikiData | Q105277394 |