5-Hydroxy-2,6-dimethoxyxanthen-9-one
| Internal ID | b9a40070-a6e7-45ad-981e-bbf624d166cc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 5-hydroxy-2,6-dimethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O5/c1-18-8-3-5-11-10(7-8)13(16)9-4-6-12(19-2)14(17)15(9)20-11/h3-7,17H,1-2H3 |
| InChI Key | MFXGHYSTFDEGTO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H12O5 |
| Molecular Weight | 272.25 g/mol |
| Exact Mass | 272.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7024 | 70.24% |
| OATP2B1 inhibitior | - | 0.7244 | 72.44% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9932 | 99.32% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8041 | 80.41% |
| P-glycoprotein inhibitior | - | 0.5814 | 58.14% |
| P-glycoprotein substrate | - | 0.8013 | 80.13% |
| CYP3A4 substrate | + | 0.5129 | 51.29% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.7720 | 77.20% |
| CYP3A4 inhibition | + | 0.5215 | 52.15% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | + | 0.6902 | 69.02% |
| CYP2D6 inhibition | - | 0.7703 | 77.03% |
| CYP1A2 inhibition | + | 0.9595 | 95.95% |
| CYP2C8 inhibition | - | 0.5855 | 58.55% |
| CYP inhibitory promiscuity | + | 0.5264 | 52.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6210 | 62.10% |
| Eye corrosion | - | 0.9551 | 95.51% |
| Eye irritation | + | 0.8878 | 88.78% |
| Skin irritation | - | 0.5807 | 58.07% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7452 | 74.52% |
| Micronuclear | + | 0.8959 | 89.59% |
| Hepatotoxicity | - | 0.5935 | 59.35% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7567 | 75.67% |
| Acute Oral Toxicity (c) | III | 0.4994 | 49.94% |
| Estrogen receptor binding | + | 0.8618 | 86.18% |
| Androgen receptor binding | + | 0.8348 | 83.48% |
| Thyroid receptor binding | + | 0.5991 | 59.91% |
| Glucocorticoid receptor binding | + | 0.9115 | 91.15% |
| Aromatase binding | + | 0.9095 | 90.95% |
| PPAR gamma | + | 0.7698 | 76.98% |
| Honey bee toxicity | - | 0.9088 | 90.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.8492 | 84.92% |
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% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.93% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.20% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.80% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.43% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.92% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.56% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.23% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
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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| PubChem | 12133313 |
| NPASS | NPC115112 |
| LOTUS | LTS0007066 |
| wikiData | Q105163071 |