Methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
| Internal ID | 192de45c-351b-41a5-9742-f6baf50cc93c |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)OC |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)OC |
| InChI | InChI=1S/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3 |
| InChI Key | YMKVBCRZKHLPMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-3-methoxy-4-4-methoxyphenyl-5-oxofuran-2-ylidene-2-4-methoxyphenylacetate.jpg "2D Structure of Methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8067 | 80.67% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | + | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.9153 | 91.53% |
| CYP3A4 substrate | + | 0.5097 | 50.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | + | 0.5573 | 55.73% |
| CYP2C9 inhibition | - | 0.7645 | 76.45% |
| CYP2C19 inhibition | + | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | + | 0.6486 | 64.86% |
| CYP2C8 inhibition | + | 0.5664 | 56.64% |
| CYP inhibitory promiscuity | + | 0.9279 | 92.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Danger | 0.6144 | 61.44% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | + | 0.5449 | 54.49% |
| Skin irritation | - | 0.8386 | 83.86% |
| Skin corrosion | - | 0.9821 | 98.21% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7161 | 71.61% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6790 | 67.90% |
| Acute Oral Toxicity (c) | III | 0.5169 | 51.69% |
| Estrogen receptor binding | + | 0.8837 | 88.37% |
| Androgen receptor binding | + | 0.8588 | 85.88% |
| Thyroid receptor binding | + | 0.5340 | 53.40% |
| Glucocorticoid receptor binding | + | 0.7955 | 79.55% |
| Aromatase binding | - | 0.5580 | 55.80% |
| PPAR gamma | + | 0.6712 | 67.12% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.51% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.26% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.82% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.56% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.44% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.09% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 83.27% | 89.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.05% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73823304 |
| LOTUS | LTS0049000 |
| wikiData | Q104201838 |