5-Chloro-6,8-dihydroxy-1-methoxy-3-methyanthraquinone
| Internal ID | 368e94e4-23ea-40fb-b59a-7815fb931d5e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-chloro-2,4-dihydroxy-5-methoxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H11ClO5/c1-6-3-7-11(10(4-6)22-2)16(21)12-8(18)5-9(19)14(17)13(12)15(7)20/h3-5,18-19H,1-2H3 |
| InChI Key | WBJKPIHXBXZBEE-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C16H11ClO5 |
| Molecular Weight | 318.71 g/mol |
| Exact Mass | 318.0295011 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1-chloro-2,4-dihydroxy-5-methoxy-7-methylanthraquinone |
| 5-Chloro-6,8-dihydroxy-1-methoxy-3-methyanthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.7914 | 79.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7188 | 71.88% |
| OATP2B1 inhibitior | - | 0.7160 | 71.60% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.8843 | 88.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7752 | 77.52% |
| P-glycoprotein inhibitior | - | 0.8844 | 88.44% |
| P-glycoprotein substrate | - | 0.9199 | 91.99% |
| CYP3A4 substrate | + | 0.5445 | 54.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8204 | 82.04% |
| CYP3A4 inhibition | - | 0.6066 | 60.66% |
| CYP2C9 inhibition | + | 0.6606 | 66.06% |
| CYP2C19 inhibition | + | 0.5117 | 51.17% |
| CYP2D6 inhibition | - | 0.7039 | 70.39% |
| CYP1A2 inhibition | + | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.4886 | 48.86% |
| CYP inhibitory promiscuity | + | 0.6496 | 64.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7265 | 72.65% |
| Carcinogenicity (trinary) | Non-required | 0.5445 | 54.45% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | + | 0.7179 | 71.79% |
| Skin irritation | - | 0.6064 | 60.64% |
| Skin corrosion | - | 0.8683 | 86.83% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5464 | 54.64% |
| Micronuclear | + | 0.7374 | 73.74% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8290 | 82.90% |
| Acute Oral Toxicity (c) | III | 0.4336 | 43.36% |
| Estrogen receptor binding | + | 0.8973 | 89.73% |
| Androgen receptor binding | + | 0.6306 | 63.06% |
| Thyroid receptor binding | + | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.8889 | 88.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.21% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.27% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.60% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.88% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.82% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.53% | 96.90% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.29% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.66% | 91.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.36% | 99.15% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.48% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.45% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.10% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.88% | 96.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.69% | 96.86% |
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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| There are no matching plants. |
| PubChem | 53318000 |
| LOTUS | LTS0037915 |
| wikiData | Q77374732 |