1,2-Dihydroxy-6,8-dimethoxy-xanthone
| Internal ID | f4ab8154-2071-4cb1-88a8-05098df3ec2b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,2-dihydroxy-6,8-dimethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O6/c1-19-7-5-10(20-2)12-11(6-7)21-9-4-3-8(16)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3 |
| InChI Key | XKVNAUSDRRAZNN-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H12O6 |
| Molecular Weight | 288.25 g/mol |
| Exact Mass | 288.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | + | 0.6687 | 66.87% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7175 | 71.75% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9936 | 99.36% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | - | 0.6365 | 63.65% |
| P-glycoprotein substrate | - | 0.9311 | 93.11% |
| CYP3A4 substrate | - | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.6979 | 69.79% |
| CYP2C9 inhibition | - | 0.9200 | 92.00% |
| CYP2C19 inhibition | - | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.7756 | 77.56% |
| CYP1A2 inhibition | + | 0.9559 | 95.59% |
| CYP2C8 inhibition | - | 0.5644 | 56.44% |
| CYP inhibitory promiscuity | - | 0.5584 | 55.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6247 | 62.47% |
| Eye corrosion | - | 0.9696 | 96.96% |
| Eye irritation | + | 0.7602 | 76.02% |
| Skin irritation | - | 0.6228 | 62.28% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6339 | 63.39% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8959 | 89.59% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7785 | 77.85% |
| Acute Oral Toxicity (c) | III | 0.5393 | 53.93% |
| Estrogen receptor binding | + | 0.8350 | 83.50% |
| Androgen receptor binding | + | 0.8555 | 85.55% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.8894 | 88.94% |
| Aromatase binding | + | 0.8842 | 88.42% |
| PPAR gamma | + | 0.7729 | 77.29% |
| Honey bee toxicity | - | 0.9093 | 90.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.8793 | 87.93% |
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 | 98.61% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.12% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.17% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.90% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.37% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.76% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.03% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.30% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.44% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.69% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.23% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.40% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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