3-[2-(1,3-Benzodioxol-5-yl)-4-[6-(1,3-benzodioxol-5-yl)hex-5-enyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one
| Internal ID | cd64e01e-c2cd-4c9f-ac24-75add314a92f |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 3-[2-(1,3-benzodioxol-5-yl)-4-[6-(1,3-benzodioxol-5-yl)hex-5-enyl]-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)CCCCC=CC6=CC7=C(C=C6)OCO7 |
| SMILES (Isomeric) | C1CCN(CC1)C(=O)C=CC2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)CCCCC=CC6=CC7=C(C=C6)OCO7 |
| InChI | InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2 |
| InChI Key | OMGQCNNMUOGPBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H46N2O6 |
| Molecular Weight | 626.80 g/mol |
| Exact Mass | 626.33558719 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-4-[6-(1,3-benzodioxol-5-yl)hex-5-enyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/0b2ceca0-8602-11ee-afa4-b3d41b844a97.jpg "2D Structure of 3-[2-(1,3-Benzodioxol-5-yl)-4-[6-(1,3-benzodioxol-5-yl)hex-5-enyl]-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 | - | 0.8212 | 82.12% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8413 | 84.13% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.9136 | 91.36% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| 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 | + | 0.5051 | 50.51% |
| 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 | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8689 | 86.89% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9027 | 90.27% |
| Acute Oral Toxicity (c) | III | 0.7129 | 71.29% |
| Estrogen receptor binding | + | 0.8227 | 82.27% |
| Androgen receptor binding | + | 0.8353 | 83.53% |
| Thyroid receptor binding | + | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | - | 0.5779 | 57.79% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.14% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 93.12% | 90.24% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 92.58% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.16% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.40% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.54% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.94% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.81% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.13% | 83.57% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.58% | 96.77% |
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.
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| PubChem | 75179134 |
| LOTUS | LTS0263781 |
| wikiData | Q105194330 |