4-Methoxy-3-(4-methoxyphenyl)dibenzofuran-2,8-diol
| Internal ID | 65b50244-1985-40b8-bda0-3d85d14fd203 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 4-methoxy-3-(4-methoxyphenyl)dibenzofuran-2,8-diol |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C=C3C4=C(C=CC(=C4)O)OC3=C2OC)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(C=C3C4=C(C=CC(=C4)O)OC3=C2OC)O |
| InChI | InChI=1S/C20H16O5/c1-23-13-6-3-11(4-7-13)18-16(22)10-15-14-9-12(21)5-8-17(14)25-19(15)20(18)24-2/h3-10,21-22H,1-2H3 |
| InChI Key | LCMGLFUBCRALOH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.6858 | 68.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7499 | 74.99% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein inhibitior | + | 0.7510 | 75.10% |
| P-glycoprotein substrate | - | 0.8319 | 83.19% |
| CYP3A4 substrate | + | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4038 | 40.38% |
| CYP3A4 inhibition | - | 0.5808 | 58.08% |
| CYP2C9 inhibition | + | 0.8944 | 89.44% |
| CYP2C19 inhibition | + | 0.9181 | 91.81% |
| CYP2D6 inhibition | - | 0.5954 | 59.54% |
| CYP1A2 inhibition | + | 0.8881 | 88.81% |
| CYP2C8 inhibition | + | 0.8539 | 85.39% |
| CYP inhibitory promiscuity | + | 0.9368 | 93.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.3621 | 36.21% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.7628 | 76.28% |
| Skin irritation | - | 0.7313 | 73.13% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3956 | 39.56% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6094 | 60.94% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8211 | 82.11% |
| Acute Oral Toxicity (c) | III | 0.5903 | 59.03% |
| Estrogen receptor binding | + | 0.8887 | 88.87% |
| Androgen receptor binding | + | 0.9236 | 92.36% |
| Thyroid receptor binding | + | 0.7385 | 73.85% |
| Glucocorticoid receptor binding | + | 0.8366 | 83.66% |
| Aromatase binding | + | 0.7261 | 72.61% |
| PPAR gamma | + | 0.8416 | 84.16% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9408 | 94.08% |
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 | 98.87% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.50% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.23% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.53% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 92.75% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.94% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.00% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.90% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.80% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.53% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.86% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.53% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.71% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.38% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.32% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11609719 |
| LOTUS | LTS0007818 |
| wikiData | Q104170820 |