5-[(3,5-Dibromo-4-hydroxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one
| Internal ID | e370db3c-413d-43b2-afc0-f23868bf1458 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)OC2=CC3=CC(=C(C(=C3)Br)O)Br)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)OC2=CC3=CC(=C(C(=C3)Br)O)Br)O |
| InChI | InChI=1S/C17H10Br2O4/c18-13-5-9(6-14(19)17(13)22)7-15-12(8-16(21)23-15)10-1-3-11(20)4-2-10/h1-8,20,22H |
| InChI Key | PRKUARCLWYBVAL-UHFFFAOYSA-N |
| Popularity | 0 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 5-[(3,5-Dibromo-4-hydroxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-35-dibromo-4-hydroxyphenylmethylidene-4-4-hydroxyphenylfuran-2-one.jpg "2D Structure of 5-[(3,5-Dibromo-4-hydroxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.6321 | 63.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7593 | 75.93% |
| OATP2B1 inhibitior | + | 0.5711 | 57.11% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.8514 | 85.14% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6761 | 67.61% |
| P-glycoprotein inhibitior | - | 0.8120 | 81.20% |
| P-glycoprotein substrate | - | 0.9301 | 93.01% |
| CYP3A4 substrate | - | 0.5110 | 51.10% |
| 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 | + | 0.7292 | 72.92% |
| CYP inhibitory promiscuity | + | 0.9270 | 92.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7602 | 76.02% |
| Carcinogenicity (trinary) | Danger | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | + | 0.8919 | 89.19% |
| Skin irritation | - | 0.6842 | 68.42% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7083 | 70.83% |
| Micronuclear | + | 0.8348 | 83.48% |
| Hepatotoxicity | + | 0.7638 | 76.38% |
| skin sensitisation | - | 0.6648 | 66.48% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8318 | 83.18% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.8719 | 87.19% |
| Androgen receptor binding | + | 0.8957 | 89.57% |
| Thyroid receptor binding | + | 0.7578 | 75.78% |
| Glucocorticoid receptor binding | + | 0.8587 | 85.87% |
| Aromatase binding | + | 0.7235 | 72.35% |
| PPAR gamma | + | 0.9175 | 91.75% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 98.76% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.90% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 91.41% | 93.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.87% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.17% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.38% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.68% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.37% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.18% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.07% | 95.53% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.71% | 91.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.46% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.39% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.40% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85403338 |
| LOTUS | LTS0092095 |
| wikiData | Q105213788 |