3-[(2S)-butan-2-yl]-1-hydroxy-4-(4-hydroxyphenyl)pyrrole-2,5-dione
| Internal ID | 45f98576-f88e-4f7d-bfbb-28df48ed4a9b |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-[(2S)-butan-2-yl]-1-hydroxy-4-(4-hydroxyphenyl)pyrrole-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15NO4/c1-3-8(2)11-12(14(18)15(19)13(11)17)9-4-6-10(16)7-5-9/h4-8,16,19H,3H2,1-2H3/t8-/m0/s1 |
| InChI Key | FBARMPCBQPKRTR-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15NO4 |
| Molecular Weight | 261.27 g/mol |
| Exact Mass | 261.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[(2S)-butan-2-yl]-1-hydroxy-4-(4-hydroxyphenyl)pyrrole-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-2s-butan-2-yl-1-hydroxy-4-4-hydroxyphenylpyrrole-25-dione.jpg "2D Structure of 3-[(2S)-butan-2-yl]-1-hydroxy-4-(4-hydroxyphenyl)pyrrole-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.8402 | 84.02% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4766 | 47.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8005 | 80.05% |
| P-glycoprotein inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein substrate | - | 0.9234 | 92.34% |
| CYP3A4 substrate | - | 0.6137 | 61.37% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.6070 | 60.70% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.8494 | 84.94% |
| CYP1A2 inhibition | - | 0.6544 | 65.44% |
| CYP2C8 inhibition | - | 0.6701 | 67.01% |
| CYP inhibitory promiscuity | - | 0.7037 | 70.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.4358 | 43.58% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7592 | 75.92% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4724 | 47.24% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6629 | 66.29% |
| Nephrotoxicity | + | 0.4917 | 49.17% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | + | 0.8022 | 80.22% |
| Androgen receptor binding | + | 0.6987 | 69.87% |
| Thyroid receptor binding | + | 0.6681 | 66.81% |
| Glucocorticoid receptor binding | - | 0.5248 | 52.48% |
| Aromatase binding | + | 0.5757 | 57.57% |
| PPAR gamma | + | 0.6944 | 69.44% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 | 98.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.46% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.69% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.17% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.59% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.18% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163103937 |
| LOTUS | LTS0170856 |
| wikiData | Q104992527 |