7-Hydroxy-1,2-dimethoxyxanthone
| Internal ID | e7a838bc-9560-4c2c-b6f3-7f3f3d88802c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 7-hydroxy-1,2-dimethoxyxanthen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O5/c1-18-12-6-5-11-13(15(12)19-2)14(17)9-7-8(16)3-4-10(9)20-11/h3-7,16H,1-2H3 |
| InChI Key | AJSIQUDZIDRLOT-UHFFFAOYSA-N |
| Popularity | 4 references 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 |
| 7-hydroxy-1,2-dimethoxyxanthone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.7479 | 74.79% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7024 | 70.24% |
| OATP2B1 inhibitior | - | 0.7304 | 73.04% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9932 | 99.32% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7853 | 78.53% |
| P-glycoprotein inhibitior | + | 0.5907 | 59.07% |
| P-glycoprotein substrate | - | 0.7587 | 75.87% |
| CYP3A4 substrate | - | 0.5135 | 51.35% |
| 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 | + | 0.4937 | 49.37% |
| CYP inhibitory promiscuity | + | 0.5264 | 52.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6210 | 62.10% |
| Eye corrosion | - | 0.9551 | 95.51% |
| Eye irritation | + | 0.7521 | 75.21% |
| Skin irritation | - | 0.5807 | 58.07% |
| Skin corrosion | - | 0.9822 | 98.22% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5582 | 55.82% |
| Micronuclear | + | 0.8959 | 89.59% |
| Hepatotoxicity | + | 0.5697 | 56.97% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8063 | 80.63% |
| Acute Oral Toxicity (c) | III | 0.4994 | 49.94% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.8672 | 86.72% |
| Thyroid receptor binding | + | 0.6391 | 63.91% |
| Glucocorticoid receptor binding | + | 0.8369 | 83.69% |
| Aromatase binding | + | 0.8248 | 82.48% |
| PPAR gamma | + | 0.6543 | 65.43% |
| Honey bee toxicity | - | 0.8820 | 88.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| 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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.38% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.00% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.75% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.62% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.41% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 81.05% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86062550 |
| LOTUS | LTS0109049 |
| wikiData | Q104913367 |