3-[2-(1,3-Benzodioxol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
| Internal ID | 66f3e600-eb53-4fc2-9e6b-693a2fcc931b |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 3-[2-(1,3-benzodioxol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H40N2O6/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/h8-9,11-14,19-20,25-26,32-33H,1-7,10,15-18,21-22H2 |
| InChI Key | HPGNAHGDMRDODT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40N2O6 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.28863700 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ede7e870-7faf-11ee-9716-5723e2ef837c.jpg "2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-4-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | - | 0.7751 | 77.51% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8413 | 84.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9904 | 99.04% |
| P-glycoprotein inhibitior | + | 0.9316 | 93.16% |
| P-glycoprotein substrate | - | 0.5598 | 55.98% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | + | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.6934 | 69.34% |
| CYP2C19 inhibition | - | 0.5382 | 53.82% |
| CYP2D6 inhibition | - | 0.7155 | 71.55% |
| CYP1A2 inhibition | - | 0.6393 | 63.93% |
| CYP2C8 inhibition | + | 0.5066 | 50.66% |
| CYP inhibitory promiscuity | + | 0.7189 | 71.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5854 | 58.54% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9333 | 93.33% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9087 | 90.87% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9008 | 90.08% |
| Acute Oral Toxicity (c) | III | 0.7129 | 71.29% |
| Estrogen receptor binding | + | 0.7679 | 76.79% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.6114 | 61.14% |
| Aromatase binding | - | 0.5690 | 56.90% |
| PPAR gamma | + | 0.5253 | 52.53% |
| Honey bee toxicity | - | 0.8294 | 82.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 98.72% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.14% | 96.77% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 89.70% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.80% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.56% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.51% | 93.40% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.28% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.16% | 95.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.12% | 90.24% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.31% | 87.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.95% | 95.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.83% | 96.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.81% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75179133 |
| LOTUS | LTS0110608 |
| wikiData | Q105031693 |