2,7,8-Trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-1,4-dione
| Internal ID | 872a9678-0b35-4d55-9ff4-bcda1ec1ba63 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10O7/c19-8-3-1-7(2-4-8)13-15(22)16(23)14-9-5-10(20)11(21)6-12(9)25-18(14)17(13)24/h1-6,19-22H |
| InChI Key | KMNUKTSDKCNYAD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H10O7 |
| Molecular Weight | 338.30 g/mol |
| Exact Mass | 338.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.6038 | 60.38% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.5278 | 52.78% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5378 | 53.78% |
| P-glycoprotein inhibitior | - | 0.8228 | 82.28% |
| P-glycoprotein substrate | - | 0.8969 | 89.69% |
| CYP3A4 substrate | + | 0.5138 | 51.38% |
| CYP2C9 substrate | - | 0.8152 | 81.52% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | + | 0.9262 | 92.62% |
| CYP2C19 inhibition | + | 0.5287 | 52.87% |
| CYP2D6 inhibition | - | 0.9123 | 91.23% |
| CYP1A2 inhibition | + | 0.8582 | 85.82% |
| CYP2C8 inhibition | + | 0.7800 | 78.00% |
| CYP inhibitory promiscuity | + | 0.8122 | 81.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4213 | 42.13% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.9316 | 93.16% |
| Skin irritation | - | 0.5656 | 56.56% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8078 | 80.78% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5961 | 59.61% |
| skin sensitisation | - | 0.6852 | 68.52% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4614 | 46.14% |
| Acute Oral Toxicity (c) | II | 0.3949 | 39.49% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | + | 0.9183 | 91.83% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.8544 | 85.44% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | + | 0.8324 | 83.24% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 98.65% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.93% | 98.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.26% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.31% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.28% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.15% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.36% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 87.22% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.38% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.18% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136811319 |
| LOTUS | LTS0054393 |
| wikiData | Q105143062 |