4,6-dichloro-7-(2,4-dichloro-3,6-dimethoxy-5-methylphenoxy)-5-methoxy-3H-2-benzofuran-1-one
| Internal ID | 332e4119-376e-4fb2-aee5-62b8a850c6e1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 4,6-dichloro-7-(2,4-dichloro-3,6-dimethoxy-5-methylphenoxy)-5-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1Cl)OC)Cl)OC2=C(C(=C(C3=C2C(=O)OC3)Cl)OC)Cl)OC |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1Cl)OC)Cl)OC2=C(C(=C(C3=C2C(=O)OC3)Cl)OC)Cl)OC |
| InChI | InChI=1S/C18H14Cl4O6/c1-6-9(19)15(25-3)12(22)17(13(6)24-2)28-14-8-7(5-27-18(8)23)10(20)16(26-4)11(14)21/h5H2,1-4H3 |
| InChI Key | NGRMNGAGQYRYKN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H14Cl4O6 |
| Molecular Weight | 468.10 g/mol |
| Exact Mass | 467.951499 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 4,6-Dichloro-7-(2,4-dichloro-3,6-dimethoxy-5-methylphenoxy)-5-methoxyisobenzofuran-1(3H)-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.6629 | 66.29% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4752 | 47.52% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein inhibitior | - | 0.5475 | 54.75% |
| P-glycoprotein substrate | - | 0.9364 | 93.64% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | + | 0.5138 | 51.38% |
| CYP2C9 inhibition | + | 0.8676 | 86.76% |
| CYP2C19 inhibition | + | 0.6209 | 62.09% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | + | 0.6627 | 66.27% |
| CYP2C8 inhibition | - | 0.8153 | 81.53% |
| CYP inhibitory promiscuity | + | 0.8817 | 88.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8249 | 82.49% |
| Carcinogenicity (trinary) | Danger | 0.4151 | 41.51% |
| Eye corrosion | - | 0.9708 | 97.08% |
| Eye irritation | - | 0.5910 | 59.10% |
| Skin irritation | - | 0.8320 | 83.20% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4663 | 46.63% |
| Micronuclear | + | 0.6640 | 66.40% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7543 | 75.43% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7505 | 75.05% |
| Acute Oral Toxicity (c) | III | 0.3860 | 38.60% |
| Estrogen receptor binding | + | 0.8790 | 87.90% |
| Androgen receptor binding | - | 0.6839 | 68.39% |
| Thyroid receptor binding | + | 0.6592 | 65.92% |
| Glucocorticoid receptor binding | + | 0.8365 | 83.65% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.8465 | 84.65% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.77% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.53% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.69% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 84.77% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.83% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.25% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.05% | 98.95% |
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 | 71439973 |
| LOTUS | LTS0276398 |
| wikiData | Q105179127 |