1,8-Dihydroxy 2-ethyl 3-methyl anthraquinone
| Internal ID | 25da9883-2739-4c83-89be-4e88e5c32a84 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-ethyl-1,8-dihydroxy-3-methylanthracene-9,10-dione |
| SMILES (Canonical) | CCC1=C(C2=C(C=C1C)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| SMILES (Isomeric) | CCC1=C(C2=C(C=C1C)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| InChI | InChI=1S/C17H14O4/c1-3-9-8(2)7-11-14(16(9)20)17(21)13-10(15(11)19)5-4-6-12(13)18/h4-7,18,20H,3H2,1-2H3 |
| InChI Key | WAOQXIBRHPXACZ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H14O4 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1,8-dihydroxy 2-ethyl 3-methyl anthraquinone |
| 2-ethyl-1,8-dihydroxy-3-methyl-anthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8027 | 80.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8655 | 86.55% |
| OATP2B1 inhibitior | - | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | - | 0.8678 | 86.78% |
| P-glycoprotein substrate | - | 0.8491 | 84.91% |
| CYP3A4 substrate | - | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.8978 | 89.78% |
| CYP2C9 inhibition | + | 0.5673 | 56.73% |
| CYP2C19 inhibition | - | 0.5690 | 56.90% |
| CYP2D6 inhibition | - | 0.8005 | 80.05% |
| CYP1A2 inhibition | + | 0.7256 | 72.56% |
| CYP2C8 inhibition | - | 0.6777 | 67.77% |
| CYP inhibitory promiscuity | - | 0.6224 | 62.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7866 | 78.66% |
| Carcinogenicity (trinary) | Non-required | 0.6194 | 61.94% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.7868 | 78.68% |
| Skin irritation | - | 0.6426 | 64.26% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | + | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7353 | 73.53% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | - | 0.7725 | 77.25% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5977 | 59.77% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | + | 0.7906 | 79.06% |
| Androgen receptor binding | + | 0.5653 | 56.53% |
| Thyroid receptor binding | - | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | + | 0.9208 | 92.08% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.9686 | 96.86% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 99.19% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.31% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.62% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.55% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.18% | 96.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.65% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.79% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.34% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.34% | 93.65% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.68% | 83.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.55% | 90.00% |
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 | 22833213 |
| LOTUS | LTS0035015 |
| wikiData | Q75069134 |