Evariquinone
| Internal ID | efd0bb5f-32c9-4aad-99c2-b8d63c9a9aca |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,2,3-trihydroxy-8-methoxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O |
| InChI | InChI=1S/C16H12O6/c1-6-3-7-11(10(4-6)22-2)15(20)12-8(13(7)18)5-9(17)14(19)16(12)21/h3-5,17,19,21H,1-2H3 |
| InChI Key | DCNMIRIWFDFXKU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 594860-23-8 |
| 8ZZ78WJX2Z |
| 9,10-Anthracenedione, 1,2,3-trihydroxy-8-methoxy-6-methyl- |
| UNII-8ZZ78WJX2Z |
| 1,2,3-Trihydroxy-8-methoxy-6-methyl-9,10-anthracenedione |
| 1,2,3-trihydroxy-8-methoxy-6-methylanthracene-9,10-dione |
| CHEMBL4166543 |
| SCHEMBL16226549 |
| 1,2,3-trihydroxy-8-methoxy-6-methyl-anthracene-9,10-dione |
| DTXSID601200215 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9509 | 95.09% |
| Caco-2 | + | 0.6168 | 61.68% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6790 | 67.90% |
| OATP2B1 inhibitior | - | 0.7088 | 70.88% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8738 | 87.38% |
| P-glycoprotein inhibitior | - | 0.8755 | 87.55% |
| P-glycoprotein substrate | - | 0.9457 | 94.57% |
| CYP3A4 substrate | - | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8089 | 80.89% |
| CYP3A4 inhibition | - | 0.7022 | 70.22% |
| CYP2C9 inhibition | - | 0.7641 | 76.41% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.8169 | 81.69% |
| CYP1A2 inhibition | + | 0.8569 | 85.69% |
| CYP2C8 inhibition | - | 0.6802 | 68.02% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9075 | 90.75% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.7513 | 75.13% |
| Skin irritation | - | 0.5882 | 58.82% |
| Skin corrosion | - | 0.8530 | 85.30% |
| Ames mutagenesis | + | 0.7492 | 74.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6610 | 66.10% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6336 | 63.36% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.8746 | 87.46% |
| Androgen receptor binding | + | 0.5964 | 59.64% |
| Thyroid receptor binding | - | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.8326 | 83.26% |
| Aromatase binding | + | 0.6554 | 65.54% |
| PPAR gamma | + | 0.5815 | 58.15% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 96.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.94% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.71% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.24% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.60% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.88% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.73% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 82.85% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.69% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.18% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.93% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.29% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.23% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.13% | 93.03% |
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 | 11098600 |
| LOTUS | LTS0204764 |
| wikiData | Q16889095 |