2,7,8-Trihydroxy-3-phenyldibenzofuran-1,4-dione
| Internal ID | 26bc77b1-cdb8-4999-8b78-0d03c5465c1f |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2,7,8-trihydroxy-3-phenyldibenzofuran-1,4-dione |
| SMILES (Canonical) | C1=CC=C(C=C1)C2=C(C(=O)C3=C(C2=O)OC4=CC(=C(C=C43)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2=C(C(=O)C3=C(C2=O)OC4=CC(=C(C=C43)O)O)O |
| InChI | InChI=1S/C18H10O6/c19-10-6-9-12(7-11(10)20)24-18-14(9)16(22)15(21)13(17(18)23)8-4-2-1-3-5-8/h1-7,19-21H |
| InChI Key | IRVBIXGZKXYMHK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H10O6 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.8248 | 82.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.5480 | 54.80% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6890 | 68.90% |
| P-glycoprotein inhibitior | - | 0.8274 | 82.74% |
| P-glycoprotein substrate | - | 0.9376 | 93.76% |
| CYP3A4 substrate | - | 0.5417 | 54.17% |
| 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 | + | 0.5897 | 58.97% |
| CYP inhibitory promiscuity | + | 0.8122 | 81.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4213 | 42.13% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.8960 | 89.60% |
| Skin irritation | - | 0.5656 | 56.56% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8199 | 81.99% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.6852 | 68.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | II | 0.3949 | 39.49% |
| Estrogen receptor binding | + | 0.8093 | 80.93% |
| Androgen receptor binding | + | 0.8747 | 87.47% |
| Thyroid receptor binding | + | 0.5470 | 54.70% |
| Glucocorticoid receptor binding | + | 0.8493 | 84.93% |
| Aromatase binding | + | 0.6497 | 64.97% |
| PPAR gamma | + | 0.8378 | 83.78% |
| Honey bee toxicity | - | 0.8590 | 85.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5233 | 52.33% |
| 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 | 99.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.43% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.38% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.45% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.56% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.57% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135540464 |
| LOTUS | LTS0146749 |
| wikiData | Q104169061 |