(4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-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-14-one
| Internal ID | 140ec3d2-851e-4b8b-a7d9-9de7b1666ed0 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-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-14-one |
| SMILES (Canonical) | C1CN2CC(=CCO)C3CC2C14C5C3C=C(C(=O)N5C6=CC=CC=C46)C7CC89C1N7CC2=CCOC3CC(=O)N(C8C3C2C1)C1=CC=CC=C91 |
| SMILES (Isomeric) | C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@H]3C=C(C(=O)N5C6=CC=CC=C46)[C@H]7C[C@@]89[C@H]1N7CC2=CCO[C@H]3CC(=O)N([C@H]8[C@@H]3[C@H]2C1)C1=CC=CC=C91 |
| InChI | InChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37+,38-,39-,41+,42+/m0/s1 |
| InChI Key | MMKIAHOGFMPKCT-YDBFCOOGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H42N4O4 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.32060583 g/mol |
| Topological Polar Surface Area (TPSA) | 76.60 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-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-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/ff01fe70-8474-11ee-8f1e-a558edaecd6f.jpg "2D Structure of (4aR,5aS,7R,8aR,13aS,15aS,15bS)-7-[(1R,12S,13R,14E,19S,21S)-14-(2-hydroxyethylidene)-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-10-yl]-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-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 | 97.80% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.41% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 96.24% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.27% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.35% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.92% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.12% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.69% | 96.76% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.53% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.48% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.32% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
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 icaja |
| PubChem | 44559871 |
| LOTUS | LTS0125925 |
| wikiData | Q105167838 |