2-Chloro-1,6,8-trihydroxy-3-methylanthracene-9,10-dione
| Internal ID | 059e423c-644a-4342-8328-39954f8cb55b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-1,6,8-trihydroxy-3-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H9ClO5/c1-5-2-7-11(15(21)12(5)16)14(20)10-8(13(7)19)3-6(17)4-9(10)18/h2-4,17-18,21H,1H3 |
| InChI Key | GMOOFLHSYUWHCW-UHFFFAOYSA-N |
| Popularity | 18 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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.8125 | 81.25% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7326 | 73.26% |
| OATP2B1 inhibitior | - | 0.7022 | 70.22% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.8828 | 88.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7946 | 79.46% |
| P-glycoprotein inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein substrate | - | 0.9515 | 95.15% |
| CYP3A4 substrate | + | 0.5425 | 54.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| 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 | - | 0.6992 | 69.92% |
| 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 | + | 0.8624 | 86.24% |
| Skin irritation | + | 0.6286 | 62.86% |
| Skin corrosion | - | 0.8239 | 82.39% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7300 | 73.00% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.5986 | 59.86% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6501 | 65.01% |
| Acute Oral Toxicity (c) | III | 0.4588 | 45.88% |
| Estrogen receptor binding | + | 0.8656 | 86.56% |
| Androgen receptor binding | + | 0.5746 | 57.46% |
| Thyroid receptor binding | - | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | + | 0.9285 | 92.85% |
| Aromatase binding | + | 0.5621 | 56.21% |
| PPAR gamma | + | 0.8615 | 86.15% |
| Honey bee toxicity | - | 0.9544 | 95.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 | 97.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.88% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.65% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.36% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.26% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.27% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.70% | 96.21% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.10% | 91.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.96% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.03% | 95.52% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.19% | 96.67% |
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 | 14777187 |
| LOTUS | LTS0049810 |
| wikiData | Q105012048 |