4-(4-Hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one
| Internal ID | 85dba42f-0ef9-4669-8e90-ccf584ddbdeb |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 4-(4-hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C=C2C(=CC(=O)O2)C3=CC=C(C=C3)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C=C2C(=CC(=O)O2)C3=CC=C(C=C3)O |
| InChI | InChI=1S/C18H14O4/c1-21-15-8-2-12(3-9-15)10-17-16(11-18(20)22-17)13-4-6-14(19)7-5-13/h2-11,19H,1H3 |
| InChI Key | CNUDKAZLLHGKCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O4 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-(4-Hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-hydroxyphenyl-5-4-methoxyphenylmethylidenefuran-2-one.jpg "2D Structure of 4-(4-Hydroxyphenyl)-5-[(4-methoxyphenyl)methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8416 | 84.16% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8262 | 82.62% |
| OATP2B1 inhibitior | - | 0.7238 | 72.38% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | - | 0.6320 | 63.20% |
| P-glycoprotein substrate | - | 0.9571 | 95.71% |
| CYP3A4 substrate | + | 0.5429 | 54.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.6380 | 63.80% |
| CYP2C9 inhibition | + | 0.7696 | 76.96% |
| CYP2C19 inhibition | + | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | + | 0.7819 | 78.19% |
| CYP2C8 inhibition | + | 0.5931 | 59.31% |
| CYP inhibitory promiscuity | + | 0.9391 | 93.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7856 | 78.56% |
| Carcinogenicity (trinary) | Danger | 0.6920 | 69.20% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.9239 | 92.39% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5994 | 59.94% |
| Micronuclear | + | 0.7559 | 75.59% |
| Hepatotoxicity | - | 0.6331 | 63.31% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4849 | 48.49% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.9108 | 91.08% |
| Androgen receptor binding | + | 0.9587 | 95.87% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | + | 0.8760 | 87.60% |
| Aromatase binding | + | 0.6950 | 69.50% |
| PPAR gamma | + | 0.8539 | 85.39% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 97.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.68% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.38% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.19% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.10% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.16% | 95.50% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.97% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.78% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.23% | 96.12% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.16% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.53% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.88% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72744343 |
| LOTUS | LTS0185854 |
| wikiData | Q104966350 |