(1R,12S,13R,14Z,19S,21S)-10-[(1R,12S,13R,14Z,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]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
| Internal ID | f6cd0b29-fc2a-4cd0-ac23-abac3d413dd6 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1R,12S,13R,14Z,19S,21S)-10-[(1R,12S,13R,14Z,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]-14-(2-hydroxyethylidene)-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=C1CN2C3CC1C4C=CC(=O)N5C4C3(CC2C6=CC7C8CC9C1(C7N(C6=O)C2=CC=CC=C21)CCN9CC8=CCO)C1=CC=CC=C15 |
| 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=C[C@H]7[C@H]\8C[C@H]9[C@@]1([C@H]7N(C6=O)C2=CC=CC=C21)CCN9C/C8=C\CO)C1=CC=CC=C15 |
| InChI | InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-13,17,25-28,34-36,38-39,47H,14-16,18-22H2,1H3/b23-2+,24-13+/t25-,26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 |
| InChI Key | UVZWIBPNECOSFG-JMDWZDGZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H42N4O3 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.32569121 g/mol |
| Topological Polar Surface Area (TPSA) | 67.30 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (1R,12S,13R,14Z,19S,21S)-10-[(1R,12S,13R,14Z,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]-14-(2-hydroxyethylidene)-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/e9b17040-8590-11ee-aedb-d7d607051ef1.jpg "2D Structure of (1R,12S,13R,14Z,19S,21S)-10-[(1R,12S,13R,14Z,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]-14-(2-hydroxyethylidene)-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 | 98.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.46% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.07% | 97.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.31% | 95.83% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.99% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.54% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.06% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.70% | 93.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.70% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.87% | 97.14% |
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 | 101049407 |
| LOTUS | LTS0113048 |
| wikiData | Q105280226 |