1,6,8-Trihydroxy-2,3,4,7-tetramethoxyxanthone
| Internal ID | aa8f630f-d123-4ee2-b9ea-45b27e3a14e9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,6,8-trihydroxy-2,3,4,7-tetramethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O9/c1-22-13-6(18)5-7-8(11(13)20)10(19)9-12(21)15(23-2)17(25-4)16(24-3)14(9)26-7/h5,18,20-21H,1-4H3 |
| InChI Key | XAEGXBVPBCQGJB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H16O9 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9232 | 92.32% |
| Caco-2 | + | 0.5719 | 57.19% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5279 | 52.79% |
| OATP2B1 inhibitior | - | 0.7068 | 70.68% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7967 | 79.67% |
| P-glycoprotein inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein substrate | - | 0.9297 | 92.97% |
| CYP3A4 substrate | - | 0.5470 | 54.70% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | + | 0.5125 | 51.25% |
| CYP2C9 inhibition | - | 0.9202 | 92.02% |
| CYP2C19 inhibition | - | 0.6069 | 60.69% |
| CYP2D6 inhibition | - | 0.6399 | 63.99% |
| CYP1A2 inhibition | + | 0.9412 | 94.12% |
| CYP2C8 inhibition | - | 0.6994 | 69.94% |
| CYP inhibitory promiscuity | + | 0.6880 | 68.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | + | 0.8173 | 81.73% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7345 | 73.45% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9087 | 90.87% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7816 | 78.16% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.5312 | 53.12% |
| Thyroid receptor binding | + | 0.6215 | 62.15% |
| Glucocorticoid receptor binding | + | 0.7875 | 78.75% |
| Aromatase binding | + | 0.6241 | 62.41% |
| PPAR gamma | + | 0.6525 | 65.25% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8379 | 83.79% |
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 | 98.57% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.90% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.74% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.61% | 98.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.64% | 93.99% |
| CHEMBL3194 | P02766 | Transthyretin | 83.55% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.80% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.30% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.07% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 129887250 |
| LOTUS | LTS0194016 |
| wikiData | Q105323877 |