1,6-Dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2,8-diol
| Internal ID | 3c28ca2b-de47-41f7-a6ba-f2868ea91251 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 1,6-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)17-15(23)10-13-18-16(27-19(13)21(17)26-3)9-8-14(22)20(18)25-2/h4-10,22-23H,1-3H3 |
| InChI Key | BXHDIDRYYPPYIM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H18O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.7382 | 73.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6774 | 67.74% |
| P-glycoprotein inhibitior | + | 0.8733 | 87.33% |
| P-glycoprotein substrate | - | 0.9167 | 91.67% |
| CYP3A4 substrate | + | 0.5365 | 53.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4038 | 40.38% |
| CYP3A4 inhibition | - | 0.6629 | 66.29% |
| CYP2C9 inhibition | + | 0.6671 | 66.71% |
| CYP2C19 inhibition | + | 0.7837 | 78.37% |
| CYP2D6 inhibition | - | 0.7290 | 72.90% |
| CYP1A2 inhibition | + | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.7733 | 77.33% |
| CYP inhibitory promiscuity | + | 0.9176 | 91.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8908 | 89.08% |
| Carcinogenicity (trinary) | Danger | 0.3552 | 35.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.5284 | 52.84% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7165 | 71.65% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5219 | 52.19% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8207 | 82.07% |
| Acute Oral Toxicity (c) | III | 0.5134 | 51.34% |
| Estrogen receptor binding | + | 0.9096 | 90.96% |
| Androgen receptor binding | + | 0.8622 | 86.22% |
| Thyroid receptor binding | + | 0.7316 | 73.16% |
| Glucocorticoid receptor binding | + | 0.8445 | 84.45% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.9036 | 90.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 99.47% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.39% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.01% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.04% | 98.35% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.90% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.10% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.23% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.11% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.08% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.17% | 80.78% |
| CHEMBL240 | Q12809 | HERG | 84.44% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.46% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.97% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.99% | 99.23% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.30% | 98.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.17% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.31% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11581411 |
| LOTUS | LTS0202670 |
| wikiData | Q77310112 |