Xylariaquinone A
| Internal ID | 86040130-f66d-4825-956a-984ef9cb3040 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 7-hydroxy-8-methoxy-3,6-dimethyldibenzofuran-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O5/c1-6-4-9(16)11-8-5-10(19-3)13(18)7(2)14(8)20-15(11)12(6)17/h4-5,18H,1-3H3 |
| InChI Key | PELMMCMFWVEXMP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H12O5 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 7-hydroxy-8-methoxy-3,6-dimethyldibenzofuran-1,4-dione |
| RefChem:934349 |
| CHEMBL252331 |
| CHEBI:221003 |
| DTXSID901210677 |
| 955016-67-8 |
| 7-Hydroxy-8-methoxy-3,6-dimethyl-1,4-dibenzofurandione |
| 7-hydroxy-8-methoxy-3,6-dimethyldibenzouran-1,4-dione |
| 7-Hydroxy-8-methoxy-3,6-dimethyldibenzo[b,d]furan-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7149 | 71.49% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8421 | 84.21% |
| P-glycoprotein inhibitior | - | 0.8381 | 83.81% |
| P-glycoprotein substrate | - | 0.7500 | 75.00% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.5369 | 53.69% |
| CYP2C9 inhibition | - | 0.6152 | 61.52% |
| CYP2C19 inhibition | + | 0.7041 | 70.41% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | + | 0.8974 | 89.74% |
| CYP2C8 inhibition | - | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | + | 0.8524 | 85.24% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Danger | 0.5304 | 53.04% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.7486 | 74.86% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6793 | 67.93% |
| Micronuclear | + | 0.8259 | 82.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7511 | 75.11% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | II | 0.5729 | 57.29% |
| Estrogen receptor binding | + | 0.6590 | 65.90% |
| Androgen receptor binding | + | 0.5942 | 59.42% |
| Thyroid receptor binding | - | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | + | 0.6192 | 61.92% |
| Aromatase binding | + | 0.7419 | 74.19% |
| PPAR gamma | + | 0.5320 | 53.20% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 97.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.95% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.33% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.53% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.15% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.58% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.05% | 96.43% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.79% | 96.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.45% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.27% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.19% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.96% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.69% | 96.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.39% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23634443 |
| LOTUS | LTS0099121 |
| wikiData | Q77505140 |