3-(4-Hydroxyphenyl)-4-isobutyl-1h-pyrrole-2,5-dione
| Internal ID | 3ba0e369-4120-4dd5-a6cf-a30feafcfc0b |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-(4-hydroxyphenyl)-4-(2-methylpropyl)pyrrole-2,5-dione |
| SMILES (Canonical) | CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)O |
| SMILES (Isomeric) | CC(C)CC1=C(C(=O)NC1=O)C2=CC=C(C=C2)O |
| InChI | InChI=1S/C14H15NO3/c1-8(2)7-11-12(14(18)15-13(11)17)9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3,(H,15,17,18) |
| InChI Key | BAZBYJXDEUDANE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H15NO3 |
| Molecular Weight | 245.27 g/mol |
| Exact Mass | 245.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL1478543 |
| 3-(4-hydroxyphenyl)-4-isobutylfuran-2,5-dione |
| 1040394-24-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8100 | 81.00% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7856 | 78.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6652 | 66.52% |
| P-glycoprotein inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein substrate | - | 0.8874 | 88.74% |
| CYP3A4 substrate | - | 0.5804 | 58.04% |
| CYP2C9 substrate | + | 0.6345 | 63.45% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.5332 | 53.32% |
| CYP2C19 inhibition | - | 0.6948 | 69.48% |
| CYP2D6 inhibition | - | 0.8266 | 82.66% |
| CYP1A2 inhibition | - | 0.6795 | 67.95% |
| CYP2C8 inhibition | - | 0.8020 | 80.20% |
| CYP inhibitory promiscuity | + | 0.5676 | 56.76% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8594 | 85.94% |
| Carcinogenicity (trinary) | Non-required | 0.5507 | 55.07% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.7722 | 77.22% |
| Skin irritation | - | 0.7968 | 79.68% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6805 | 68.05% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.7964 | 79.64% |
| skin sensitisation | - | 0.8165 | 81.65% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5794 | 57.94% |
| Acute Oral Toxicity (c) | III | 0.5548 | 55.48% |
| Estrogen receptor binding | + | 0.6868 | 68.68% |
| Androgen receptor binding | + | 0.7582 | 75.82% |
| Thyroid receptor binding | - | 0.6347 | 63.47% |
| Glucocorticoid receptor binding | - | 0.7341 | 73.41% |
| Aromatase binding | - | 0.5289 | 52.89% |
| PPAR gamma | - | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.87% | 98.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.65% | 98.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.16% | 94.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.08% | 95.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.57% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 86.14% | 95.72% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.11% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.05% | 97.79% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.71% | 83.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.53% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.94% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.69% | 93.10% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.31% | 88.84% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.08% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.00% | 94.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.32% | 96.85% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.07% | 97.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25067897 |
| LOTUS | LTS0180242 |
| wikiData | Q103816617 |