3-Benzyl-4-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]pyrrole-2,5-dione
| Internal ID | 697ece91-2bbe-460a-9f91-c2c6979f8f4f |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 3-benzyl-4-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]pyrrole-2,5-dione |
| SMILES (Canonical) | CC(C)(C(COC1=CC=C(C=C1)C2=C(C(=O)NC2=O)CC3=CC=CC=C3)O)O |
| SMILES (Isomeric) | CC(C)(C(COC1=CC=C(C=C1)C2=C(C(=O)NC2=O)CC3=CC=CC=C3)O)O |
| InChI | InChI=1S/C22H23NO5/c1-22(2,27)18(24)13-28-16-10-8-15(9-11-16)19-17(20(25)23-21(19)26)12-14-6-4-3-5-7-14/h3-11,18,24,27H,12-13H2,1-2H3,(H,23,25,26) |
| InChI Key | HUWNSJGZSHDSPU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H23NO5 |
| Molecular Weight | 381.40 g/mol |
| Exact Mass | 381.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| RefChem:922958 |
| 3-benzyl-4-(4-(2,3-dihydroxy-3-methylbutoxy)phenyl)pyrrole-2,5-dione |
![2D Structure of 3-Benzyl-4-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]pyrrole-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-benzyl-4-4-23-dihydroxy-3-methylbutoxyphenylpyrrole-25-dione.jpg "2D Structure of 3-Benzyl-4-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]pyrrole-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.8037 | 80.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8145 | 81.45% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9627 | 96.27% |
| P-glycoprotein inhibitior | - | 0.4445 | 44.45% |
| P-glycoprotein substrate | - | 0.8214 | 82.14% |
| CYP3A4 substrate | + | 0.5971 | 59.71% |
| CYP2C9 substrate | + | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.9341 | 93.41% |
| CYP2C9 inhibition | - | 0.6963 | 69.63% |
| CYP2C19 inhibition | - | 0.7106 | 71.06% |
| CYP2D6 inhibition | - | 0.8419 | 84.19% |
| CYP1A2 inhibition | - | 0.6880 | 68.80% |
| CYP2C8 inhibition | - | 0.5786 | 57.86% |
| CYP inhibitory promiscuity | - | 0.6036 | 60.36% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6583 | 65.83% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.8267 | 82.67% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5717 | 57.17% |
| Acute Oral Toxicity (c) | III | 0.6336 | 63.36% |
| Estrogen receptor binding | + | 0.7997 | 79.97% |
| Androgen receptor binding | + | 0.8271 | 82.71% |
| Thyroid receptor binding | + | 0.6529 | 65.29% |
| Glucocorticoid receptor binding | + | 0.8034 | 80.34% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.8913 | 89.13% |
| Honey bee toxicity | - | 0.8165 | 81.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 99.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.83% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.69% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.52% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.79% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.68% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.88% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.93% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.05% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.78% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.18% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.37% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.06% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101778242 |
| LOTUS | LTS0235341 |
| wikiData | Q105034098 |