1-Hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione
| Internal ID | 84f281eb-822b-4a18-85a1-acc448d45534 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione |
| SMILES (Canonical) | CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C |
| SMILES (Isomeric) | CC(C)CC1=C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C |
| InChI | InChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,23H,10-11H2,1-4H3 |
| InChI Key | OJSZXJGYUVZRNU-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H23NO4 |
| Molecular Weight | 329.40 g/mol |
| Exact Mass | 329.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione |
| 656830-26-1 |
| Camphorataimide C |
| 1H-Pyrrole-2,5-dione, 1-hydroxy-3-(4-((3-methyl-2-butenyl)oxy)phenyl)-4-(2-methylpropyl)- |
| 1H-pyrrole-2,5-dione, 1-hydroxy-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-4-(2-methylpropyl)- |
| N-Hydroxyantrodin B |
| CHEMBL513572 |
| SCHEMBL1973084 |
| US9115083, Compound 3 |
| BDBM175073 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 1-Hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-hydroxy-3-4-3-methylbut-2-enoxyphenyl-4-2-methylpropylpyrrole-25-dione.jpg "2D Structure of 1-Hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)pyrrole-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.7850 | 78.50% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6587 | 65.87% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9420 | 94.20% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8018 | 80.18% |
| P-glycoprotein inhibitior | - | 0.6656 | 66.56% |
| P-glycoprotein substrate | - | 0.9165 | 91.65% |
| CYP3A4 substrate | + | 0.5245 | 52.45% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.8229 | 82.29% |
| CYP2C9 inhibition | - | 0.6500 | 65.00% |
| CYP2C19 inhibition | - | 0.6718 | 67.18% |
| CYP2D6 inhibition | - | 0.8685 | 86.85% |
| CYP1A2 inhibition | - | 0.6868 | 68.68% |
| CYP2C8 inhibition | - | 0.7456 | 74.56% |
| CYP inhibitory promiscuity | - | 0.6591 | 65.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5116 | 51.16% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.8707 | 87.07% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6140 | 61.40% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7110 | 71.10% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7428 | 74.28% |
| Nephrotoxicity | + | 0.4818 | 48.18% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.8653 | 86.53% |
| Androgen receptor binding | + | 0.7845 | 78.45% |
| Thyroid receptor binding | + | 0.6513 | 65.13% |
| Glucocorticoid receptor binding | + | 0.7439 | 74.39% |
| Aromatase binding | + | 0.7704 | 77.04% |
| PPAR gamma | + | 0.7909 | 79.09% |
| Honey bee toxicity | - | 0.8844 | 88.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 97.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.87% | 90.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.61% | 96.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.03% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.53% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.64% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.46% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.85% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.35% | 92.12% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 641729 |
| LOTUS | LTS0093142 |
| wikiData | Q77421007 |