3-Bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one
| Internal ID | c20b97b8-80a2-4943-8dc1-f57c5521490f |
| Taxonomy | Benzenoids > Phenols > Halophenols > Chlorophenols > O-chlorophenols |
| IUPAC Name | 3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H9Br2ClO4/c18-10-5-8(1-3-12(10)21)6-14-15(16(19)17(23)24-14)9-2-4-13(22)11(20)7-9/h1-7,21-22H |
| InChI Key | QHIKKPMDFHDGFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H9Br2ClO4 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 471.85356 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-bromo-5-3-bromo-4-hydroxyphenylmethylidene-4-3-chloro-4-hydroxyphenylfuran-2-one.jpg "2D Structure of 3-Bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6539 | 65.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.8459 | 84.59% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7140 | 71.40% |
| P-glycoprotein inhibitior | - | 0.7644 | 76.44% |
| P-glycoprotein substrate | - | 0.9759 | 97.59% |
| CYP3A4 substrate | + | 0.5214 | 52.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.5850 | 58.50% |
| CYP2C9 inhibition | + | 0.7847 | 78.47% |
| CYP2C19 inhibition | + | 0.6135 | 61.35% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5836 | 58.36% |
| CYP inhibitory promiscuity | + | 0.9236 | 92.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7202 | 72.02% |
| Carcinogenicity (trinary) | Danger | 0.7021 | 70.21% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | + | 0.7194 | 71.94% |
| Skin irritation | - | 0.6579 | 65.79% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6503 | 65.03% |
| Micronuclear | + | 0.7748 | 77.48% |
| Hepatotoxicity | + | 0.7274 | 72.74% |
| skin sensitisation | - | 0.6527 | 65.27% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5693 | 56.93% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.8487 | 84.87% |
| Androgen receptor binding | + | 0.8484 | 84.84% |
| Thyroid receptor binding | + | 0.7157 | 71.57% |
| Glucocorticoid receptor binding | + | 0.8488 | 84.88% |
| Aromatase binding | + | 0.6280 | 62.80% |
| PPAR gamma | + | 0.9168 | 91.68% |
| Honey bee toxicity | - | 0.8536 | 85.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7447 | 74.47% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.33% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.81% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.43% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.83% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.44% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.29% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.28% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.41% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.24% | 91.49% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.76% | 95.53% |
| CHEMBL3194 | P02766 | Transthyretin | 83.46% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.87% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.71% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.01% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 404561 |
| LOTUS | LTS0002535 |
| wikiData | Q105220942 |