4,8-Dihydroxy-1,2,3,6,7-pentamethoxyxanthen-9-one
| Internal ID | 4125e986-872e-4c76-9765-143e5443b734 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 4,8-dihydroxy-1,2,3,6,7-pentamethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O9/c1-22-8-6-7-9(12(20)14(8)23-2)11(19)10-15(27-7)13(21)17(25-4)18(26-5)16(10)24-3/h6,20-21H,1-5H3 |
| InChI Key | OXXFKKRDCFGOSY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O9 |
| Molecular Weight | 378.30 g/mol |
| Exact Mass | 378.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9617 | 96.17% |
| Caco-2 | + | 0.6066 | 60.66% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7093 | 70.93% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5723 | 57.23% |
| P-glycoprotein inhibitior | - | 0.4882 | 48.82% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | + | 0.5051 | 50.51% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.7782 | 77.82% |
| CYP2C9 inhibition | - | 0.9325 | 93.25% |
| CYP2C19 inhibition | - | 0.5514 | 55.14% |
| CYP2D6 inhibition | - | 0.7363 | 73.63% |
| CYP1A2 inhibition | + | 0.9561 | 95.61% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5753 | 57.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | + | 0.7356 | 73.56% |
| Skin irritation | - | 0.6975 | 69.75% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | + | 0.5036 | 50.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7427 | 74.27% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9328 | 93.28% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8612 | 86.12% |
| Acute Oral Toxicity (c) | II | 0.4834 | 48.34% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | - | 0.5493 | 54.93% |
| Thyroid receptor binding | + | 0.5907 | 59.07% |
| Glucocorticoid receptor binding | + | 0.7100 | 71.00% |
| Aromatase binding | + | 0.7088 | 70.88% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.8510 | 85.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.8676 | 86.76% |
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 | 97.35% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.70% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.76% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.37% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.47% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 81.52% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.96% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86098031 |
| LOTUS | LTS0259800 |
| wikiData | Q105203022 |