1,3,6,8-Tetrahydroxy-2,5-dimethoxyxanthone
| Internal ID | 58cdb91c-df66-46c4-9428-38076bfcbcaa |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,3,6,8-tetrahydroxy-2,5-dimethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O8/c1-21-13-7(18)4-8-10(12(13)20)11(19)9-5(16)3-6(17)14(22-2)15(9)23-8/h3-4,16-18,20H,1-2H3 |
| InChI Key | LKGCCRQDSNMXSX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12O8 |
| Molecular Weight | 320.25 g/mol |
| Exact Mass | 320.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9261 | 92.61% |
| Caco-2 | + | 0.6263 | 62.63% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5592 | 55.92% |
| OATP2B1 inhibitior | - | 0.6939 | 69.39% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | - | 0.7353 | 73.53% |
| P-glycoprotein substrate | - | 0.8980 | 89.80% |
| CYP3A4 substrate | - | 0.5381 | 53.81% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | + | 0.6908 | 69.08% |
| CYP2C9 inhibition | - | 0.7416 | 74.16% |
| CYP2C19 inhibition | + | 0.6596 | 65.96% |
| CYP2D6 inhibition | - | 0.5311 | 53.11% |
| CYP1A2 inhibition | + | 0.9466 | 94.66% |
| CYP2C8 inhibition | - | 0.7514 | 75.14% |
| CYP inhibitory promiscuity | + | 0.7479 | 74.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9667 | 96.67% |
| Eye irritation | + | 0.8838 | 88.38% |
| Skin irritation | - | 0.6148 | 61.48% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7090 | 70.90% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8334 | 83.34% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | + | 0.8195 | 81.95% |
| Androgen receptor binding | + | 0.5455 | 54.55% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.6370 | 63.70% |
| PPAR gamma | + | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.8874 | 88.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8268 | 82.68% |
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 | 98.66% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.47% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 86.80% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.54% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.87% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.51% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.34% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.75% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.17% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101783046 |
| LOTUS | LTS0082817 |
| wikiData | Q105153046 |