1,4-Dihydroxy-3-methoxy-6-methylanthraquinone
| Internal ID | 6f8d5159-8c44-4d24-9c96-356da4337d91 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,4-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O |
| InChI | InChI=1S/C16H12O5/c1-7-3-4-8-9(5-7)15(19)13-12(14(8)18)10(17)6-11(21-2)16(13)20/h3-6,17,20H,1-2H3 |
| InChI Key | IVJVOKCJFGMBTB-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C16H12O5 |
| Molecular Weight | 284.26 g/mol |
| Exact Mass | 284.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| DMM-anthraquinone |
| RefChem:906981 |
| 1,4-Dihydroxy-3-methoxy-6-methylanthraquinone |
| CHEMBL1224808 |
| SCHEMBL23199031 |
| SCHEMBL29357393 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.7418 | 74.18% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8309 | 83.09% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7400 | 74.00% |
| P-glycoprotein inhibitior | - | 0.7817 | 78.17% |
| P-glycoprotein substrate | - | 0.9078 | 90.78% |
| CYP3A4 substrate | - | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8346 | 83.46% |
| CYP2C9 inhibition | + | 0.5067 | 50.67% |
| CYP2C19 inhibition | - | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.7472 | 74.72% |
| CYP1A2 inhibition | + | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.7658 | 76.58% |
| CYP inhibitory promiscuity | - | 0.6522 | 65.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8795 | 87.95% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | + | 0.8971 | 89.71% |
| Skin irritation | - | 0.5600 | 56.00% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6898 | 68.98% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7305 | 73.05% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5462 | 54.62% |
| Acute Oral Toxicity (c) | II | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.6483 | 64.83% |
| Thyroid receptor binding | - | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.8919 | 89.19% |
| Aromatase binding | + | 0.5594 | 55.94% |
| PPAR gamma | + | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.86% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.57% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.76% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.91% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.41% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.98% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.47% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.31% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.27% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 83.25% | 90.71% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.97% | 96.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.77% | 96.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.06% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.97% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.08% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12416403 |
| LOTUS | LTS0143444 |
| wikiData | Q105121079 |