(E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
| Internal ID | ab1a9f2d-19d1-437c-8ae6-9c05401d7a04 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-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=CC6=CC7=C(C=C6)OCO7 |
| SMILES (Isomeric) | C1CCN(CC1)C(=O)/C=C/[C@H]2[C@@H]([C@H]([C@@H]2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)/C=C/C6=CC7=C(C=C6)OCO7 |
| InChI | InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11+/t25-,26-,32+,33+/m0/s1 |
| InChI Key | MWYIPUPDBMGRSR-IBHXVQLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H38N2O6 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/5b8f6a60-86da-11ee-b872-714160046b7b.jpg "2D Structure of (E)-3-[(1S,2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-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 | 93.73% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.74% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 92.35% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.70% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.84% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.29% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.05% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.82% | 93.40% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.53% | 96.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.66% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.98% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.38% | 80.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.32% | 94.80% |
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 | 122385044 |
| LOTUS | LTS0224005 |
| wikiData | Q105173871 |