(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one
| Internal ID | d1e750dd-4557-4c65-823a-a18c039e576b |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=C2C(=CC(=O)O2)C3=CC=C(C=C3)O)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C\2/C(=CC(=O)O2)C3=CC=C(C=C3)O)Br |
| InChI | InChI=1S/C18H13BrO4/c1-22-16-7-2-11(8-15(16)19)9-17-14(10-18(21)23-17)12-3-5-13(20)6-4-12/h2-10,20H,1H3/b17-9- |
| InChI Key | SBQQSAMGOOULLE-MFOYZWKCSA-N |
| Popularity | 1 reference 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 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-5-3-bromo-4-methoxyphenylmethylidene-4-4-hydroxyphenylfuran-2-one.jpg "2D Structure of (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-(4-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6677 | 66.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7414 | 74.14% |
| OATP2B1 inhibitior | - | 0.5761 | 57.61% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6459 | 64.59% |
| P-glycoprotein inhibitior | - | 0.6913 | 69.13% |
| P-glycoprotein substrate | - | 0.8982 | 89.82% |
| CYP3A4 substrate | + | 0.5549 | 55.49% |
| 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 | + | 0.8234 | 82.34% |
| 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 | + | 0.7412 | 74.12% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7307 | 73.07% |
| Micronuclear | + | 0.7607 | 76.07% |
| Hepatotoxicity | + | 0.5188 | 51.88% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7232 | 72.32% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | + | 0.8538 | 85.38% |
| Androgen receptor binding | + | 0.9222 | 92.22% |
| Thyroid receptor binding | + | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | + | 0.8288 | 82.88% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | + | 0.8579 | 85.79% |
| Honey bee toxicity | - | 0.8385 | 83.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.68% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.77% | 83.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.72% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.87% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.70% | 95.78% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.73% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.49% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.56% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.32% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.13% | 92.94% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.06% | 96.74% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 71454812 |
| LOTUS | LTS0133260 |
| wikiData | Q105249616 |