7-ethyl-2,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
| Internal ID | 65dd579f-0fef-41a9-b366-d12d7b84bed7 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 7-ethyl-2,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | CCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)CC(C(C3)O)(C)O)OC |
| SMILES (Isomeric) | CCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)CC(C(C3)O)(C)O)OC |
| InChI | InChI=1S/C18H20O6/c1-4-8-12(24-3)5-10-14(16(8)21)17(22)9-6-13(19)18(2,23)7-11(9)15(10)20/h5,13,19,21,23H,4,6-7H2,1-3H3 |
| InChI Key | BAJJMRGKKYSMIS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6510 | 65.10% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7377 | 73.77% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8450 | 84.50% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6522 | 65.22% |
| P-glycoprotein inhibitior | - | 0.8715 | 87.15% |
| P-glycoprotein substrate | - | 0.5819 | 58.19% |
| CYP3A4 substrate | + | 0.6288 | 62.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.5513 | 55.13% |
| CYP2C9 inhibition | - | 0.7371 | 73.71% |
| CYP2C19 inhibition | - | 0.6879 | 68.79% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.5422 | 54.22% |
| CYP2C8 inhibition | - | 0.6004 | 60.04% |
| CYP inhibitory promiscuity | - | 0.8404 | 84.04% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.7381 | 73.81% |
| Skin irritation | - | 0.6880 | 68.80% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7012 | 70.12% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.7360 | 73.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9614 | 96.14% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.4712 | 47.12% |
| Estrogen receptor binding | + | 0.6922 | 69.22% |
| Androgen receptor binding | + | 0.5474 | 54.74% |
| Thyroid receptor binding | - | 0.5609 | 56.09% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | - | 0.5242 | 52.42% |
| PPAR gamma | + | 0.7500 | 75.00% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.12% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.34% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.04% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.03% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.03% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.44% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.62% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.96% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.90% | 92.68% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.30% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.21% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162856455 |
| LOTUS | LTS0029083 |
| wikiData | Q103816601 |