1,2-Dimethylanthraquinone
| Internal ID | 66a8fe16-c5ec-4b8c-a89a-92327a4c68dc |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,2-dimethylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C |
| SMILES (Isomeric) | CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C |
| InChI | InChI=1S/C16H12O2/c1-9-7-8-13-14(10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-8H,1-2H3 |
| InChI Key | GNRPVZNNVOGXHD-UHFFFAOYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C16H12O2 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1,2-dimethylanthracene-9,10-dione |
| DIMETHYLANTHRAQUINONE |
| Anthraquinone, 1,2-dimethyl- |
| 3285-98-1 |
| 71265-31-1 |
| 1,2-dimethyl-anthraquinone |
| 9,10-Anthracenedione, 1,2-dimethyl- |
| NSC251671 |
| 9, 1,2-dimethyl- |
| Anthraquinone,2-dimethyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8353 | 83.53% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7992 | 79.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9746 | 97.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.4648 | 46.48% |
| P-glycoprotein inhibitior | - | 0.8678 | 86.78% |
| P-glycoprotein substrate | - | 0.9349 | 93.49% |
| CYP3A4 substrate | - | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8040 | 80.40% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | + | 0.6962 | 69.62% |
| CYP2C19 inhibition | - | 0.6250 | 62.50% |
| CYP2D6 inhibition | - | 0.7294 | 72.94% |
| CYP1A2 inhibition | + | 0.9252 | 92.52% |
| CYP2C8 inhibition | - | 0.9486 | 94.86% |
| CYP inhibitory promiscuity | - | 0.6326 | 63.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8198 | 81.98% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | + | 0.8831 | 88.31% |
| Skin irritation | - | 0.5653 | 56.53% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6244 | 62.44% |
| Micronuclear | - | 0.6608 | 66.08% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.7450 | 74.50% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7828 | 78.28% |
| Acute Oral Toxicity (c) | III | 0.6699 | 66.99% |
| Estrogen receptor binding | + | 0.8651 | 86.51% |
| Androgen receptor binding | + | 0.6337 | 63.37% |
| Thyroid receptor binding | - | 0.5127 | 51.27% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.7862 | 78.62% |
| PPAR gamma | - | 0.6088 | 60.88% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 98.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.38% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.33% | 96.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.96% | 91.49% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.66% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.96% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.31% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.31% | 93.65% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 81.29% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.72% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 80.07% | 97.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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