Secocularine
| Internal ID | 0282bb6b-7d5a-4605-83e0-33dfca2ceb08 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | N,N-dimethyl-2-(2,3,10-trimethoxybenzo[b][1]benzoxepin-7-yl)ethanamine |
| SMILES (Canonical) | CN(C)CCC1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)OC)OC)OC |
| SMILES (Isomeric) | CN(C)CCC1=C2C=CC3=CC(=C(C=C3OC2=C(C=C1)OC)OC)OC |
| InChI | InChI=1S/C21H25NO4/c1-22(2)11-10-14-7-9-17(23-3)21-16(14)8-6-15-12-19(24-4)20(25-5)13-18(15)26-21/h6-9,12-13H,10-11H2,1-5H3 |
| InChI Key | ZIEYKOGDJZHQIE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H25NO4 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 4.20 |
| CHEMBL455632 |
| BDBM50292455 |
| 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 | 97.09% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.50% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 87.89% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.52% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.54% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.52% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.20% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.65% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.84% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.12% | 96.67% |
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.
| Ageratina tristis |
| Sarcocapnos crassifolia |
| Sarcocapnos enneaphylla |
| PubChem | 21771742 |
| LOTUS | LTS0159021 |
| wikiData | Q105290343 |