2-Chloro-7-hydroxy-3-methoxy-1,9-dimethyldibenzofuran
| Internal ID | bb09ee05-8eee-4b02-a3f6-360f602733ca |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Chlorinated dibenzofurans |
| IUPAC Name | 8-chloro-7-methoxy-1,9-dimethyldibenzofuran-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H13ClO3/c1-7-4-9(17)5-10-13(7)14-8(2)15(16)12(18-3)6-11(14)19-10/h4-6,17H,1-3H3 |
| InChI Key | QACFBZKFGZSWFE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H13ClO3 |
| Molecular Weight | 276.71 g/mol |
| Exact Mass | 276.0553220 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 8-Chloro-7-methoxy-1,9-dimethyl-dibenzofuran-3-ol |
| 3-dibenzofuranol, 8-chloro-7-methoxy-1,9-dimethyl- |
| 8-chloro-7-methoxy-1,9-dimethyldibenzo[b,d]furan-3-ol |
| InChI=1/C15H13ClO3/c1-7-4-9(17)5-10-13(7)14-8(2)15(16)12(18-3)6-11(14)19-10/h4-6,17H,1-3H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8089 | 80.89% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7822 | 78.22% |
| P-glycoprotein inhibitior | - | 0.8435 | 84.35% |
| P-glycoprotein substrate | - | 0.8022 | 80.22% |
| CYP3A4 substrate | + | 0.5327 | 53.27% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.6700 | 67.00% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | + | 0.6161 | 61.61% |
| CYP2C19 inhibition | + | 0.6810 | 68.10% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | + | 0.8739 | 87.39% |
| CYP2C8 inhibition | + | 0.7747 | 77.47% |
| CYP inhibitory promiscuity | + | 0.8821 | 88.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7188 | 71.88% |
| Carcinogenicity (trinary) | Danger | 0.5369 | 53.69% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.7444 | 74.44% |
| Skin irritation | - | 0.7415 | 74.15% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6662 | 66.62% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | + | 0.5406 | 54.06% |
| skin sensitisation | - | 0.8188 | 81.88% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6579 | 65.79% |
| Acute Oral Toxicity (c) | III | 0.3109 | 31.09% |
| Estrogen receptor binding | + | 0.8835 | 88.35% |
| Androgen receptor binding | + | 0.6936 | 69.36% |
| Thyroid receptor binding | + | 0.6750 | 67.50% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.8252 | 82.52% |
| PPAR gamma | + | 0.8318 | 83.18% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 | 96.95% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.08% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.33% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.23% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.92% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.61% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.71% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.09% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 636497 |
| LOTUS | LTS0205149 |
| wikiData | Q77498938 |