(1R,13R,14E,19S,21S)-14-ethylidene-10-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
| Internal ID | e47e77d9-59b6-4374-bc2d-fed620a5a6b9 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1R,13R,14E,19S,21S)-14-ethylidene-10-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one |
| SMILES (Canonical) | CC=C1CN2CCC34C2CC1C5C3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89C1N7CC(=CC)C(C1)C1C8N(C(=O)C=C1)C1=CC=CC=C91 |
| SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@H]4C=CC(=O)N5[C@@H]4[C@]3(C[C@@H]2C6=CC7[C@H]\8C[C@H]9[C@@]1([C@H]7N(C6=O)C2=CC=CC=C21)CCN9C/C8=C/C)C1=CC=CC=C15 |
| InChI | InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-14,17,25-28,34-36,38-39H,15-16,18-22H2,1-2H3/b23-3-,24-4-/t25-,26-,27-,28?,34+,35-,36-,38-,39-,41+,42+/m0/s1 |
| InChI Key | VCDMHIARBYKHSB-GGFWQZPHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H42N4O2 |
| Molecular Weight | 634.80 g/mol |
| Exact Mass | 634.33077660 g/mol |
| Topological Polar Surface Area (TPSA) | 47.10 Ų |
| XlogP | 4.10 |
| CHEBI:141958 |
![2D Structure of (1R,13R,14E,19S,21S)-14-ethylidene-10-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/e0104a00-881c-11ee-b488-0179a7f323e1.jpg "2D Structure of (1R,13R,14E,19S,21S)-14-ethylidene-10-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-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 | 97.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.41% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.63% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.31% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.27% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.55% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.06% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.87% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.42% | 93.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.38% | 93.65% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.78% | 95.48% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
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 | 134716700 |
| LOTUS | LTS0256242 |
| wikiData | Q105283638 |