5,7-Dichloroemodin
| Internal ID | 7d5be617-7dd3-41b3-85ec-ebb2c27b8871 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,3-dichloro-2,4,5-trihydroxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H8Cl2O5/c1-4-2-5-7(6(18)3-4)13(20)9-8(12(5)19)10(16)15(22)11(17)14(9)21/h2-3,18,21-22H,1H3 |
| InChI Key | ANEHFIKAXIZHIZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H8Cl2O5 |
| Molecular Weight | 339.10 g/mol |
| Exact Mass | 337.9748787 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 1,3-Dichloro-2,4,5-trihydroxy-7-methylanthraquinone |
| V575W82ULX |
| UNII-V575W82ULX |
| 19697-87-1 |
| Anthraquinone, 1,3-dichloro-2,4,5-trihydroxy-7-methyl- |
| 9,10-Anthracenedione, 1,3-dichloro-2,4,5-trihydroxy-7-methyl- |
| RefChem:101329 |
| 1,3-dichloro-2,4,5-trihydroxy-7-methylanthracene-9,10-dione |
| 2,4-dichloroemodin |
| Q27291549 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.7542 | 75.42% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7326 | 73.26% |
| OATP2B1 inhibitior | - | 0.7048 | 70.48% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.8828 | 88.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | - | 0.9314 | 93.14% |
| P-glycoprotein substrate | - | 0.9681 | 96.81% |
| CYP3A4 substrate | + | 0.5072 | 50.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.5899 | 58.99% |
| CYP2C9 inhibition | + | 0.8625 | 86.25% |
| CYP2C19 inhibition | - | 0.5230 | 52.30% |
| CYP2D6 inhibition | - | 0.6415 | 64.15% |
| CYP1A2 inhibition | + | 0.8516 | 85.16% |
| CYP2C8 inhibition | - | 0.8627 | 86.27% |
| CYP inhibitory promiscuity | + | 0.5486 | 54.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7065 | 70.65% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.8400 | 84.00% |
| Skin irritation | + | 0.6286 | 62.86% |
| Skin corrosion | - | 0.8239 | 82.39% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6505 | 65.05% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6987 | 69.87% |
| Acute Oral Toxicity (c) | III | 0.4588 | 45.88% |
| Estrogen receptor binding | + | 0.9080 | 90.80% |
| Androgen receptor binding | + | 0.6397 | 63.97% |
| Thyroid receptor binding | - | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | + | 0.9184 | 91.84% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.9052 | 90.52% |
| Honey bee toxicity | - | 0.9556 | 95.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 97.07% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.86% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.21% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.09% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.06% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.12% | 95.34% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.90% | 91.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.64% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.27% | 89.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.14% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.78% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.55% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.36% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10427286 |
| LOTUS | LTS0106781 |
| wikiData | Q27291549 |