3-[4-(3-Methylbut-3-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione
| Internal ID | 9d7fb46a-8b3e-418e-8397-3b0df8b7471f |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines > Phenylpyrrolines |
| IUPAC Name | 3-[4-(3-methylbut-3-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25NO3/c1-12(2)9-10-23-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20-19(17)22/h5-8,13,16-17H,1,9-11H2,2-4H3,(H,20,21,22) |
| InChI Key | RRUSUWLPNDEQGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO3 |
| Molecular Weight | 315.40 g/mol |
| Exact Mass | 315.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[4-(3-Methylbut-3-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-3-methylbut-3-enoxyphenyl-4-2-methylpropylpyrrolidine-25-dione.jpg "2D Structure of 3-[4-(3-Methylbut-3-enoxy)phenyl]-4-(2-methylpropyl)pyrrolidine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5452 | 54.52% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8604 | 86.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7213 | 72.13% |
| P-glycoprotein inhibitior | - | 0.6770 | 67.70% |
| P-glycoprotein substrate | - | 0.7683 | 76.83% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7972 | 79.72% |
| CYP3A4 inhibition | + | 0.6079 | 60.79% |
| CYP2C9 inhibition | - | 0.5383 | 53.83% |
| CYP2C19 inhibition | + | 0.5246 | 52.46% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | + | 0.6290 | 62.90% |
| CYP2C8 inhibition | - | 0.6832 | 68.32% |
| CYP inhibitory promiscuity | + | 0.7310 | 73.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.5908 | 59.08% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9910 | 99.10% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4163 | 41.63% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.6364 | 63.64% |
| Estrogen receptor binding | + | 0.6100 | 61.00% |
| Androgen receptor binding | + | 0.8704 | 87.04% |
| Thyroid receptor binding | + | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | + | 0.6271 | 62.71% |
| Aromatase binding | + | 0.7005 | 70.05% |
| PPAR gamma | + | 0.5683 | 56.83% |
| Honey bee toxicity | - | 0.8541 | 85.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.9756 | 97.56% |
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 | 97.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.21% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.43% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.05% | 89.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.71% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.99% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.51% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.59% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.65% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.14% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.84% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.39% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162896122 |
| LOTUS | LTS0050835 |
| wikiData | Q105244362 |