7-Ethyl-2,9-dihydroxy-2,4,4,6-tetramethylanthracene-1,3,5,8-tetrone
| Internal ID | 7f13ba5b-981e-430e-94c8-019d144ed791 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 7-ethyl-2,9-dihydroxy-2,4,4,6-tetramethylanthracene-1,3,5,8-tetrone |
| SMILES (Canonical) | CCC1=C(C(=O)C2=CC3=C(C(=C2C1=O)O)C(=O)C(C(=O)C3(C)C)(C)O)C |
| SMILES (Isomeric) | CCC1=C(C(=O)C2=CC3=C(C(=C2C1=O)O)C(=O)C(C(=O)C3(C)C)(C)O)C |
| InChI | InChI=1S/C20H20O6/c1-6-9-8(2)14(21)10-7-11-13(16(23)12(10)15(9)22)17(24)20(5,26)18(25)19(11,3)4/h7,23,26H,6H2,1-5H3 |
| InChI Key | MEDXQZJJCUKMBX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8015 | 80.15% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.7995 | 79.95% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6584 | 65.84% |
| P-glycoprotein inhibitior | - | 0.8848 | 88.48% |
| P-glycoprotein substrate | - | 0.8079 | 80.79% |
| CYP3A4 substrate | + | 0.5770 | 57.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.8618 | 86.18% |
| CYP2C9 inhibition | + | 0.7997 | 79.97% |
| CYP2C19 inhibition | + | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.6992 | 69.92% |
| CYP1A2 inhibition | + | 0.6808 | 68.08% |
| CYP2C8 inhibition | - | 0.6338 | 63.38% |
| CYP inhibitory promiscuity | + | 0.7794 | 77.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | + | 0.5730 | 57.30% |
| Skin irritation | - | 0.6117 | 61.17% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7637 | 76.37% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5573 | 55.73% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6016 | 60.16% |
| Acute Oral Toxicity (c) | III | 0.7395 | 73.95% |
| Estrogen receptor binding | + | 0.6639 | 66.39% |
| Androgen receptor binding | + | 0.6201 | 62.01% |
| Thyroid receptor binding | - | 0.6675 | 66.75% |
| Glucocorticoid receptor binding | - | 0.4778 | 47.78% |
| Aromatase binding | - | 0.5674 | 56.74% |
| PPAR gamma | + | 0.6928 | 69.28% |
| Honey bee toxicity | - | 0.9505 | 95.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.30% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.81% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.30% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.25% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.19% | 96.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.76% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.36% | 91.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.06% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.84% | 93.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.74% | 97.28% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.68% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.24% | 94.42% |
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 | 16091656 |
| LOTUS | LTS0256920 |
| wikiData | Q105190117 |