15-(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)-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 | e4a8e6a2-4e31-4218-9a46-ef8e2f08cc38 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | 15-(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)-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) | CC=C1CN2C3CC1C4=CCC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 |
| SMILES (Isomeric) | CC=C1CN2C3CC1C4=CCC(=O)N5C4C3(CC2C6C7C8C9CC1C2(C8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 |
| InChI | InChI=1S/C42H42N4O3/c1-2-22-21-44-31(19-42-28-8-4-5-9-29(28)45-34(47)12-11-24(38(42)45)25(22)17-33(42)44)36-37-35-26-18-32-41(14-15-43(32)20-23(26)13-16-49-37)27-7-3-6-10-30(27)46(39(35)41)40(36)48/h2-11,13,25-26,31-33,35-39H,12,14-21H2,1H3 |
| InChI Key | PXWJNFJRUYWQOX-UHFFFAOYSA-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) | 56.30 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 15-(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)-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/2023/11/3058af60-85b9-11ee-8ff2-19036f302ced.jpg "2D Structure of 15-(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)-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.86% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.13% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.93% | 95.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.64% | 97.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.49% | 95.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.90% | 82.38% |
| CHEMBL204 | P00734 | Thrombin | 86.16% | 96.01% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.86% | 83.57% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.86% | 91.65% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.62% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.52% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.33% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.22% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.72% | 85.14% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.06% | 80.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.58% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.29% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.01% | 93.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.92% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
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 | 85124516 |
| LOTUS | LTS0274398 |
| wikiData | Q105216452 |