Isosungucine
| Internal ID | e4ddaa18-eb38-4773-a2ad-f6458952a3d5 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1R,12S,13R,14E,19S,21S)-14-ethylidene-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-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)C1=CCC(=O)N(C18)C1=CC=CC=C91 |
| SMILES (Isomeric) | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C/C)/[C@H](C1)C1=CCC(=O)N([C@@H]18)C1=CC=CC=C91 |
| 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/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3-,24-4-/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 |
| InChI Key | YUHHQTGJEOQYDV-RARADXCZSA-N |
| Popularity | 5 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 | 3.50 |
| NSC715083 |
| CHEMBL524656 |
| NSC-715083 |
| (1R,12S,13R,14E,19S,21S)-14-ethylidene-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.53% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.15% | 95.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.73% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.57% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.70% | 96.76% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.54% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.28% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.17% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.00% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.68% | 82.38% |
| 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 icaja |
| PubChem | 5471853 |
| LOTUS | LTS0177262 |
| wikiData | Q105362913 |