2-Hydroxy-6-methylanthracene-9,10-dione
| Internal ID | bc82e249-fe43-4639-b56e-a6bab5ab8bc9 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-hydroxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)O |
| InChI | InChI=1S/C15H10O3/c1-8-2-4-10-12(6-8)14(17)11-5-3-9(16)7-13(11)15(10)18/h2-7,16H,1H3 |
| InChI Key | CNQZUXVUOANMGO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H10O3 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 83312-50-9 |
| SCHEMBL17975290 |
| 2-hydroxy-6-methyl anthraquinone |
| DTXSID60514118 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6783 | 67.83% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8893 | 88.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5902 | 59.02% |
| P-glycoprotein inhibitior | - | 0.8829 | 88.29% |
| P-glycoprotein substrate | - | 0.9526 | 95.26% |
| CYP3A4 substrate | - | 0.6395 | 63.95% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.7489 | 74.89% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | + | 0.6383 | 63.83% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.8071 | 80.71% |
| CYP1A2 inhibition | + | 0.9459 | 94.59% |
| CYP2C8 inhibition | - | 0.9499 | 94.99% |
| CYP inhibitory promiscuity | - | 0.8480 | 84.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7509 | 75.09% |
| Carcinogenicity (trinary) | Non-required | 0.4710 | 47.10% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | + | 0.9752 | 97.52% |
| Skin irritation | + | 0.6313 | 63.13% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8034 | 80.34% |
| Micronuclear | + | 0.5398 | 53.98% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.7262 | 72.62% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.6218 | 62.18% |
| Estrogen receptor binding | + | 0.9121 | 91.21% |
| Androgen receptor binding | + | 0.8553 | 85.53% |
| Thyroid receptor binding | - | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.8696 | 86.96% |
| PPAR gamma | + | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 97.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.95% | 91.49% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.35% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.49% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12963547 |
| LOTUS | LTS0229000 |
| wikiData | Q82374269 |