1-Chloro-2,4,5-trihydroxy-7-methylanthraquinone
| Internal ID | dbb73e30-ee94-4bec-abf7-464845e6f8fd |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-chloro-2,4,5-trihydroxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl |
| InChI | InChI=1S/C15H9ClO5/c1-5-2-6-10(7(17)3-5)15(21)11-8(18)4-9(19)13(16)12(11)14(6)20/h2-4,17-19H,1H3 |
| InChI Key | BHPXQYXFPVEKFE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H9ClO5 |
| Molecular Weight | 304.68 g/mol |
| Exact Mass | 304.0138511 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| BDBM50234010 |
| 1-chloro-2,4,5-trihydroxy-7-methylanthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.7546 | 75.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7326 | 73.26% |
| OATP2B1 inhibitior | - | 0.7030 | 70.30% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.8828 | 88.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8366 | 83.66% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.9689 | 96.89% |
| CYP3A4 substrate | - | 0.5224 | 52.24% |
| 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 | - | 0.8197 | 81.97% |
| CYP inhibitory promiscuity | + | 0.5486 | 54.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7065 | 70.65% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.8534 | 85.34% |
| Skin irritation | + | 0.6286 | 62.86% |
| Skin corrosion | - | 0.8239 | 82.39% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7168 | 71.68% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7628 | 76.28% |
| Acute Oral Toxicity (c) | III | 0.4588 | 45.88% |
| Estrogen receptor binding | + | 0.8558 | 85.58% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | - | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.8929 | 89.29% |
| Aromatase binding | + | 0.5246 | 52.46% |
| PPAR gamma | + | 0.8583 | 85.83% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.16% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.72% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.20% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.49% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.83% | 95.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.27% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.65% | 96.12% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.08% | 91.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10267060 |
| LOTUS | LTS0192931 |
| wikiData | Q75058427 |