(1,5,6,8-Tetrahydroxy-3-methyl-9,10-dioxoanthracen-2-yl) acetate
| Internal ID | c8703069-7419-4611-854b-712ce85dfe1b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracen-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12O8/c1-5-3-7-10(16(24)17(5)25-6(2)18)15(23)11-8(19)4-9(20)14(22)12(11)13(7)21/h3-4,19-20,22,24H,1-2H3 |
| InChI Key | QJWABAKEWKCVTR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H12O8 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9222 | 92.22% |
| Caco-2 | - | 0.5236 | 52.36% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7386 | 73.86% |
| OATP2B1 inhibitior | - | 0.6979 | 69.79% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.8588 | 85.88% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8248 | 82.48% |
| P-glycoprotein inhibitior | - | 0.9066 | 90.66% |
| P-glycoprotein substrate | - | 0.9082 | 90.82% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.5869 | 58.69% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.8892 | 88.92% |
| CYP2C9 inhibition | - | 0.7515 | 75.15% |
| CYP2C19 inhibition | - | 0.9536 | 95.36% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.5698 | 56.98% |
| CYP2C8 inhibition | - | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | - | 0.8538 | 85.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9075 | 90.75% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | + | 0.6449 | 64.49% |
| Skin irritation | - | 0.6161 | 61.61% |
| Skin corrosion | - | 0.8848 | 88.48% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6112 | 61.12% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5839 | 58.39% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | + | 0.7608 | 76.08% |
| Androgen receptor binding | + | 0.5793 | 57.93% |
| Thyroid receptor binding | - | 0.7083 | 70.83% |
| Glucocorticoid receptor binding | + | 0.7070 | 70.70% |
| Aromatase binding | - | 0.5791 | 57.91% |
| PPAR gamma | + | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.8953 | 89.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 98.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.68% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.91% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.80% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.68% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.80% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.14% | 97.21% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.06% | 91.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.00% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.25% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162885970 |
| LOTUS | LTS0201629 |
| wikiData | Q105222932 |