2-Chloro-1,6,8-trihydroxy-3-methoxy-7-(1-methoxyhexyl)anthracene-9,10-dione
| Internal ID | 86b75692-67c3-4800-ab0b-e4ca892fb1b4 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-1,6,8-trihydroxy-3-methoxy-7-(1-methoxyhexyl)anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23ClO7/c1-4-5-6-7-13(29-2)17-12(24)8-10-15(21(17)27)20(26)16-11(19(10)25)9-14(30-3)18(23)22(16)28/h8-9,13,24,27-28H,4-7H2,1-3H3 |
| InChI Key | ZASRCJJQHPCHMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23ClO7 |
| Molecular Weight | 434.90 g/mol |
| Exact Mass | 434.1132308 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.6222 | 62.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.8290 | 82.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6512 | 65.12% |
| P-glycoprotein inhibitior | - | 0.5167 | 51.67% |
| P-glycoprotein substrate | - | 0.5841 | 58.41% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7864 | 78.64% |
| CYP3A4 inhibition | - | 0.5448 | 54.48% |
| CYP2C9 inhibition | - | 0.5583 | 55.83% |
| CYP2C19 inhibition | - | 0.6971 | 69.71% |
| CYP2D6 inhibition | - | 0.7768 | 77.68% |
| CYP1A2 inhibition | + | 0.5839 | 58.39% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6043 | 60.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7680 | 76.80% |
| Carcinogenicity (trinary) | Non-required | 0.6794 | 67.94% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7771 | 77.71% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4899 | 48.99% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7133 | 71.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5451 | 54.51% |
| Acute Oral Toxicity (c) | III | 0.4221 | 42.21% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | + | 0.6910 | 69.10% |
| Thyroid receptor binding | + | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | + | 0.7750 | 77.50% |
| Aromatase binding | + | 0.6114 | 61.14% |
| PPAR gamma | + | 0.7895 | 78.95% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6649 | 66.49% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.33% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.81% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.01% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.31% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.06% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.42% | 98.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.17% | 96.21% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.03% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72680654 |
| LOTUS | LTS0222414 |
| wikiData | Q104202258 |