3-[2-(1,3-Benzodioxol-5-yl)-4-[4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
| Internal ID | 03acb43b-c84b-4e47-9375-a0cd52c307bb |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 3-[2-(1,3-benzodioxol-5-yl)-4-[4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| SMILES (Canonical) | C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 |
| SMILES (Isomeric) | C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)C=CC=CC6=CC7=C(C=C6)OCO7 |
| InChI | InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2 |
| InChI Key | QFSZYBIYCZLMMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H40N2O6 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.28863700 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-4-[4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4ada2120-86ba-11ee-91aa-3d1ca3616db7.jpg "2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-4-[4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 91.52% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.74% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.46% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.90% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.61% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.50% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.54% | 97.09% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.52% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.67% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.62% | 98.00% |
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.
| Piper nigrum |
| PubChem | 162927966 |
| LOTUS | LTS0126959 |
| wikiData | Q105219750 |