1,4-Dihydroxy-2,5-dimethoxy-9,10-anthraquinone
| Internal ID | f44308f2-1326-432c-ac5c-e0e7fb37a106 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,4-dihydroxy-2,5-dimethoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O6/c1-21-9-5-3-4-7-11(9)16(20)12-8(17)6-10(22-2)15(19)13(12)14(7)18/h3-6,17,19H,1-2H3 |
| InChI Key | MHJJLGCCASIGNO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.7568 | 75.68% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8309 | 83.09% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7918 | 79.18% |
| P-glycoprotein inhibitior | - | 0.7012 | 70.12% |
| P-glycoprotein substrate | - | 0.8120 | 81.20% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7800 | 78.00% |
| 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 | - | 0.7381 | 73.81% |
| 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 | + | 0.8602 | 86.02% |
| Skin irritation | - | 0.5600 | 56.00% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6661 | 66.61% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7534 | 75.34% |
| Acute Oral Toxicity (c) | II | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.8691 | 86.91% |
| Androgen receptor binding | + | 0.5211 | 52.11% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.9309 | 93.09% |
| Aromatase binding | + | 0.7656 | 76.56% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.8944 | 89.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.17% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.23% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.00% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.19% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.61% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.68% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.34% | 96.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.15% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.09% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.19% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.06% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.04% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.93% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.82% | 91.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.24% | 82.69% |
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 | 100959117 |
| LOTUS | LTS0170904 |
| wikiData | Q77375417 |