6-Acetyl-4,5-dihydroxy-1,1,3,7-tetramethylanthracene-2,9,10-trione
| Internal ID | 2fec69b5-d855-4085-83ec-4b8724b1fc27 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 6-acetyl-4,5-dihydroxy-1,1,3,7-tetramethylanthracene-2,9,10-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O6/c1-7-6-10-12(17(24)11(7)9(3)21)18(25)13-14(16(10)23)20(4,5)19(26)8(2)15(13)22/h6,22,24H,1-5H3 |
| InChI Key | PYALTYIBEFZJDV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.02 |
| 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 | + | 0.6134 | 61.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8950 | 89.50% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9117 | 91.17% |
| P-glycoprotein inhibitior | - | 0.8688 | 86.88% |
| P-glycoprotein substrate | - | 0.7973 | 79.73% |
| CYP3A4 substrate | + | 0.5874 | 58.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | + | 0.8599 | 85.99% |
| CYP2C19 inhibition | + | 0.6110 | 61.10% |
| CYP2D6 inhibition | - | 0.7532 | 75.32% |
| CYP1A2 inhibition | + | 0.7821 | 78.21% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | + | 0.7338 | 73.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8796 | 87.96% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.6522 | 65.22% |
| Skin irritation | - | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6553 | 65.53% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | + | 0.4935 | 49.35% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6905 | 69.05% |
| Acute Oral Toxicity (c) | III | 0.6775 | 67.75% |
| Estrogen receptor binding | + | 0.5692 | 56.92% |
| Androgen receptor binding | - | 0.5112 | 51.12% |
| Thyroid receptor binding | - | 0.6270 | 62.70% |
| Glucocorticoid receptor binding | - | 0.4866 | 48.66% |
| Aromatase binding | - | 0.7161 | 71.61% |
| PPAR gamma | + | 0.5214 | 52.14% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.29% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.18% | 89.00% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 92.64% | 97.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.82% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.42% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.88% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.89% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.05% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.39% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.36% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.27% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.22% | 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 | 23426473 |
| LOTUS | LTS0186486 |
| wikiData | Q105216494 |