3,4-Bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-pyrroline-2,5-dione
| Internal ID | 0fff0264-d4d7-4a34-abe6-4b7ec34558db |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H15Br4NO5/c25-15-7-12(8-16(26)21(15)31)19-20(13-9-17(27)22(32)18(28)10-13)24(34)29(23(19)33)6-5-11-1-3-14(30)4-2-11/h1-4,7-10,30-32H,5-6H2 |
| InChI Key | RKNTTXIUBNRVNB-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C24H15Br4NO5 |
| Molecular Weight | 717.00 g/mol |
| Exact Mass | 716.76427 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-pyrroline-2,5-dione |
| 3,4-bis(3,5-dibromo-4-hydroxy-phenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dione |
![2D Structure of 3,4-Bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-pyrroline-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/34-bis35-dibromo-4-hydroxyphenyl-1-2-4-hydroxyphenylethyl-3-pyrroline-25-dione.jpg "2D Structure of 3,4-Bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]-3-pyrroline-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7584 | 75.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7807 | 78.07% |
| OATP2B1 inhibitior | + | 0.5788 | 57.88% |
| OATP1B1 inhibitior | + | 0.8736 | 87.36% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6412 | 64.12% |
| BSEP inhibitior | + | 0.9526 | 95.26% |
| P-glycoprotein inhibitior | - | 0.5600 | 56.00% |
| P-glycoprotein substrate | - | 0.7762 | 77.62% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.7653 | 76.53% |
| CYP2C9 inhibition | - | 0.5295 | 52.95% |
| CYP2C19 inhibition | - | 0.7426 | 74.26% |
| CYP2D6 inhibition | - | 0.8288 | 82.88% |
| CYP1A2 inhibition | - | 0.6395 | 63.95% |
| CYP2C8 inhibition | + | 0.4635 | 46.35% |
| CYP inhibitory promiscuity | + | 0.5577 | 55.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8372 | 83.72% |
| Carcinogenicity (trinary) | Non-required | 0.4846 | 48.46% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.6669 | 66.69% |
| Skin irritation | - | 0.7833 | 78.33% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4084 | 40.84% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8847 | 88.47% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | + | 0.8765 | 87.65% |
| Androgen receptor binding | + | 0.8715 | 87.15% |
| Thyroid receptor binding | - | 0.4929 | 49.29% |
| Glucocorticoid receptor binding | + | 0.7572 | 75.72% |
| Aromatase binding | + | 0.5269 | 52.69% |
| PPAR gamma | + | 0.8754 | 87.54% |
| Honey bee toxicity | - | 0.8922 | 89.22% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 98.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.53% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.38% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.13% | 95.17% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.47% | 95.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.46% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.07% | 90.71% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 85.99% | 81.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.98% | 85.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.53% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.20% | 94.45% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.82% | 94.01% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.69% | 96.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.02% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 475570 |
| LOTUS | LTS0079729 |
| wikiData | Q105238592 |