4-(3-Bromo-4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one
| Internal ID | 5a874b62-dd0f-492d-8761-5ded5d0f1415 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 4-(3-bromo-4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H13BrO4/c1-22-13-5-2-11(3-6-13)8-17-14(10-18(21)23-17)12-4-7-16(20)15(19)9-12/h2-10,20H,1H3 |
| InChI Key | RMWGZBOMTPESNY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H13BrO4 |
| Molecular Weight | 373.20 g/mol |
| Exact Mass | 371.99972 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL2204149 |
![2D Structure of 4-(3-Bromo-4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-bromorubrolide-f.jpg "2D Structure of 4-(3-Bromo-4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7773 | 77.73% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7414 | 74.14% |
| OATP2B1 inhibitior | - | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6932 | 69.32% |
| P-glycoprotein inhibitior | - | 0.7250 | 72.50% |
| P-glycoprotein substrate | - | 0.9524 | 95.24% |
| CYP3A4 substrate | + | 0.5407 | 54.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.5087 | 50.87% |
| CYP2C9 inhibition | + | 0.9038 | 90.38% |
| CYP2C19 inhibition | + | 0.8294 | 82.94% |
| CYP2D6 inhibition | - | 0.8824 | 88.24% |
| CYP1A2 inhibition | + | 0.6289 | 62.89% |
| CYP2C8 inhibition | + | 0.5257 | 52.57% |
| CYP inhibitory promiscuity | + | 0.9464 | 94.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6986 | 69.86% |
| Carcinogenicity (trinary) | Danger | 0.8393 | 83.93% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | + | 0.6473 | 64.73% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6638 | 66.38% |
| Micronuclear | + | 0.7607 | 76.07% |
| Hepatotoxicity | - | 0.5416 | 54.16% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7297 | 72.97% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.9426 | 94.26% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.8273 | 82.73% |
| Aromatase binding | + | 0.6322 | 63.22% |
| PPAR gamma | + | 0.8166 | 81.66% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.68% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.64% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.44% | 96.12% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.59% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.91% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.28% | 85.30% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.19% | 94.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.76% | 95.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.74% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.27% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.57% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.13% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.01% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.57% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.42% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.76% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.31% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73345226 |
| LOTUS | LTS0228501 |
| wikiData | Q105241098 |