1,7-Dihydroxy-3-methylanthracene-9,10-dione
| Internal ID | 690c7fbb-b3e4-4855-9fa2-ad4f2cfe9296 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,7-dihydroxy-3-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O4/c1-7-4-11-13(12(17)5-7)15(19)10-6-8(16)2-3-9(10)14(11)18/h2-6,16-17H,1H3 |
| InChI Key | VQUUDWPESXALSD-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H10O4 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 1,7-Dihydroxy-3-methylanthracene-9,10-dione |
| SCHEMBL19461696 |
| DTXSID60493994 |
| 1,7-dihydroxy-3-methyl-9,10-anthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7498 | 74.98% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8757 | 87.57% |
| OATP2B1 inhibitior | - | 0.7061 | 70.61% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6175 | 61.75% |
| P-glycoprotein inhibitior | - | 0.9163 | 91.63% |
| P-glycoprotein substrate | - | 0.9487 | 94.87% |
| CYP3A4 substrate | - | 0.5652 | 56.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8146 | 81.46% |
| CYP2C9 inhibition | + | 0.8498 | 84.98% |
| CYP2C19 inhibition | - | 0.6800 | 68.00% |
| CYP2D6 inhibition | - | 0.7178 | 71.78% |
| CYP1A2 inhibition | + | 0.9216 | 92.16% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | - | 0.7417 | 74.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7609 | 76.09% |
| Carcinogenicity (trinary) | Non-required | 0.5154 | 51.54% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | + | 0.9464 | 94.64% |
| Skin irritation | + | 0.6627 | 66.27% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7619 | 76.19% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6445 | 64.45% |
| Acute Oral Toxicity (c) | II | 0.4970 | 49.70% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.8119 | 81.19% |
| Thyroid receptor binding | - | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | + | 0.8312 | 83.12% |
| Aromatase binding | + | 0.6994 | 69.94% |
| PPAR gamma | + | 0.6315 | 63.15% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.43% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.09% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.72% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.21% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.79% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.24% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12360345 |
| LOTUS | LTS0252915 |
| wikiData | Q82341033 |