1-(4,6,8-Trichloro-1,9-dihydroxy-3,7-dimethoxydibenzofuran-2-yl)butan-1-one
| Internal ID | dce6bbbd-6875-48cd-bf63-1a3014670ac9 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Chlorinated dibenzofurans > Polychlorinated dibenzofurans |
| IUPAC Name | 1-(4,6,8-trichloro-1,9-dihydroxy-3,7-dimethoxydibenzofuran-2-yl)butan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H15Cl3O6/c1-4-5-6(22)7-13(23)8-9-14(24)10(19)18(26-3)12(21)17(9)27-16(8)11(20)15(7)25-2/h23-24H,4-5H2,1-3H3 |
| InChI Key | IAMHJDFJSZVQPT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H15Cl3O6 |
| Molecular Weight | 433.70 g/mol |
| Exact Mass | 431.993421 g/mol |
| Topological Polar Surface Area (TPSA) | 89.10 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.6166 | 61.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6728 | 67.28% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.7286 | 72.86% |
| OATP1B3 inhibitior | + | 0.9020 | 90.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6185 | 61.85% |
| P-glycoprotein inhibitior | - | 0.6372 | 63.72% |
| P-glycoprotein substrate | - | 0.8089 | 80.89% |
| CYP3A4 substrate | + | 0.5449 | 54.49% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8140 | 81.40% |
| CYP3A4 inhibition | - | 0.6054 | 60.54% |
| CYP2C9 inhibition | + | 0.6845 | 68.45% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7841 | 78.41% |
| CYP1A2 inhibition | + | 0.6248 | 62.48% |
| CYP2C8 inhibition | + | 0.6194 | 61.94% |
| CYP inhibitory promiscuity | + | 0.8738 | 87.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7580 | 75.80% |
| Carcinogenicity (trinary) | Non-required | 0.4288 | 42.88% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.6154 | 61.54% |
| Skin irritation | - | 0.8128 | 81.28% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6292 | 62.92% |
| Micronuclear | - | 0.6352 | 63.52% |
| Hepatotoxicity | + | 0.5902 | 59.02% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8825 | 88.25% |
| Acute Oral Toxicity (c) | II | 0.3597 | 35.97% |
| Estrogen receptor binding | + | 0.8651 | 86.51% |
| Androgen receptor binding | - | 0.6243 | 62.43% |
| Thyroid receptor binding | + | 0.6682 | 66.82% |
| Glucocorticoid receptor binding | + | 0.8572 | 85.72% |
| Aromatase binding | + | 0.5605 | 56.05% |
| PPAR gamma | + | 0.8714 | 87.14% |
| Honey bee toxicity | - | 0.9218 | 92.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 97.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.53% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.36% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.11% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.28% | 92.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.07% | 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 | 71727893 |
| LOTUS | LTS0188635 |
| wikiData | Q77382200 |