1,3,6-Trihydroxy-5,7-Dimethoxyxanthen-9-one
| Internal ID | 6f2088bc-9f4c-4b1c-9e84-2dd5ea31e379 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1,3,6-trihydroxy-5,7-dimethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O7/c1-20-10-5-7-12(18)11-8(17)3-6(16)4-9(11)22-14(7)15(21-2)13(10)19/h3-5,16-17,19H,1-2H3 |
| InChI Key | QHODVXXXBGXNKC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H12O7 |
| Molecular Weight | 304.25 g/mol |
| Exact Mass | 304.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 1,3,6-trihydroxy-5,7-dimethoxy-xanthen-9-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9261 | 92.61% |
| Caco-2 | + | 0.5614 | 56.14% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5592 | 55.92% |
| OATP2B1 inhibitior | - | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6648 | 66.48% |
| P-glycoprotein inhibitior | - | 0.6239 | 62.39% |
| P-glycoprotein substrate | - | 0.7915 | 79.15% |
| CYP3A4 substrate | + | 0.5542 | 55.42% |
| 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 | + | 0.6593 | 65.93% |
| CYP inhibitory promiscuity | + | 0.7479 | 74.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.9667 | 96.67% |
| Eye irritation | + | 0.9261 | 92.61% |
| Skin irritation | - | 0.6148 | 61.48% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7642 | 76.42% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8516 | 85.16% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | + | 0.8723 | 87.23% |
| Androgen receptor binding | + | 0.6897 | 68.97% |
| Thyroid receptor binding | + | 0.6636 | 66.36% |
| Glucocorticoid receptor binding | + | 0.8808 | 88.08% |
| Aromatase binding | + | 0.6460 | 64.60% |
| PPAR gamma | + | 0.7818 | 78.18% |
| Honey bee toxicity | - | 0.8629 | 86.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 98.92% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.00% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.20% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 90.66% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.16% | 98.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.99% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.22% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.00% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.12% | 94.75% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.60% | 98.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.94% | 92.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.93% | 80.78% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.83% | 93.99% |
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