4-(3-Bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]furan-2-one
| Internal ID | b112d9fe-a938-458a-9134-30eb2d344ff9 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 4-(3-bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H10Br2O4/c18-12-5-9(1-3-14(12)20)6-16-11(8-17(22)23-16)10-2-4-15(21)13(19)7-10/h1-8,20-21H |
| InChI Key | CCHUHFRCENGAOV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H10Br2O4 |
| Molecular Weight | 438.10 g/mol |
| Exact Mass | 437.89253 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-(3-Bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-3-bromo-4-hydroxyphenyl-5-3-bromo-4-hydroxyphenylmethylidenefuran-2-one.jpg "2D Structure of 4-(3-Bromo-4-hydroxyphenyl)-5-[(3-bromo-4-hydroxyphenyl)methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.6078 | 60.78% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7593 | 75.93% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.8514 | 85.14% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4647 | 46.47% |
| P-glycoprotein inhibitior | - | 0.8272 | 82.72% |
| P-glycoprotein substrate | - | 0.9635 | 96.35% |
| CYP3A4 substrate | - | 0.5366 | 53.66% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.5312 | 53.12% |
| CYP2C9 inhibition | + | 0.8682 | 86.82% |
| CYP2C19 inhibition | + | 0.6163 | 61.63% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.5191 | 51.91% |
| CYP2C8 inhibition | + | 0.5259 | 52.59% |
| CYP inhibitory promiscuity | + | 0.9270 | 92.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7602 | 76.02% |
| Carcinogenicity (trinary) | Danger | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | + | 0.8864 | 88.64% |
| Skin irritation | - | 0.6842 | 68.42% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7658 | 76.58% |
| Micronuclear | + | 0.8348 | 83.48% |
| Hepatotoxicity | + | 0.6786 | 67.86% |
| skin sensitisation | - | 0.6648 | 66.48% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7634 | 76.34% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.8774 | 87.74% |
| Androgen receptor binding | + | 0.8775 | 87.75% |
| Thyroid receptor binding | + | 0.7270 | 72.70% |
| Glucocorticoid receptor binding | + | 0.8726 | 87.26% |
| Aromatase binding | + | 0.7755 | 77.55% |
| PPAR gamma | + | 0.8948 | 89.48% |
| Honey bee toxicity | - | 0.8626 | 86.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 98.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.57% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.71% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.62% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.58% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.76% | 85.30% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.71% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.31% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.86% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 83.32% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.98% | 91.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.86% | 93.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.88% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.83% | 94.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.66% | 95.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78071682 |
| LOTUS | LTS0033409 |
| wikiData | Q104953344 |