2,6-Dihydroxy-1-methoxy-3-methylanthraquinone
| Internal ID | 4aec4dc1-c021-41fe-9887-d1bb2020be14 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,6-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O5/c1-7-5-11-12(16(21-2)13(7)18)15(20)9-4-3-8(17)6-10(9)14(11)19/h3-6,17-18H,1-2H3 |
| InChI Key | YOLAXMPGPQVJLK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 26-DMMAQ cpd |
| RefChem:908884 |
| DTXSID501215299 |
| 2,6-Dihydroxy-1-methoxy-3-methyl-9,10-anthracenedione |
| 1119656-44-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.7351 | 73.51% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8309 | 83.09% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | - | 0.8890 | 88.90% |
| P-glycoprotein substrate | - | 0.8783 | 87.83% |
| CYP3A4 substrate | + | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8346 | 83.46% |
| CYP2C9 inhibition | + | 0.5067 | 50.67% |
| CYP2C19 inhibition | - | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.6547 | 65.47% |
| CYP inhibitory promiscuity | - | 0.6522 | 65.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8795 | 87.95% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | + | 0.9341 | 93.41% |
| Skin irritation | - | 0.5600 | 56.00% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6910 | 69.10% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5651 | 56.51% |
| Acute Oral Toxicity (c) | II | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.7962 | 79.62% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | - | 0.5853 | 58.53% |
| Glucocorticoid receptor binding | + | 0.8476 | 84.76% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | - | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.9194 | 91.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.12% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.09% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.37% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.55% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.31% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.12% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.01% | 93.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.32% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.09% | 90.71% |
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