2,6-bis(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
| Internal ID | fbaa42f6-0687-495b-9de7-b474ce4116ee |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 2,6-bis(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide |
| SMILES (Canonical) | CC(C)CNC(=O)C1C(C=CC(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | CC(C)CNC(=O)C1C(C=CC(C1C2=CC3=C(C=C2)OCO3)C(=O)N4CCCCC4)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-22(20-6-10-24-26(14-20)38-17-36-24)8-9-23(31(35)33-12-4-3-5-13-33)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34) |
| InChI Key | ZZNJMZOPONKQDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N2O6 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.25733687 g/mol |
| Topological Polar Surface Area (TPSA) | 86.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.6950 | 69.50% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7129 | 71.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.9040 | 90.40% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | + | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | + | 0.8557 | 85.57% |
| CYP2C9 inhibition | - | 0.6181 | 61.81% |
| CYP2C19 inhibition | + | 0.5392 | 53.92% |
| CYP2D6 inhibition | - | 0.7120 | 71.20% |
| CYP1A2 inhibition | - | 0.6357 | 63.57% |
| CYP2C8 inhibition | - | 0.7736 | 77.36% |
| CYP inhibitory promiscuity | + | 0.7034 | 70.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6224 | 62.24% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7889 | 78.89% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8216 | 82.16% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6054 | 60.54% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8117 | 81.17% |
| Acute Oral Toxicity (c) | III | 0.7133 | 71.33% |
| Estrogen receptor binding | + | 0.5983 | 59.83% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | - | 0.5063 | 50.63% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | - | 0.5558 | 55.58% |
| PPAR gamma | - | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.9116 | 91.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 98.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.22% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.89% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.66% | 89.63% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 91.13% | 96.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.36% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 88.41% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.33% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.50% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.13% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.52% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.15% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.97% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.73% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.69% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.84% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.68% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.63% | 97.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.12% | 96.39% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.36% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 81.28% | 92.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.86% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.28% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75987721 |
| LOTUS | LTS0274302 |
| wikiData | Q105386930 |