1,6-Dihydroxy-10-methoxy-3,9-dimethyltetracene-5,12-dione
| Internal ID | 8bbbc346-364c-40a5-afe6-36fefa29108e |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,6-dihydroxy-10-methoxy-3,9-dimethyltetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O5/c1-9-6-13-16(15(22)7-9)19(24)14-8-12-11(18(23)17(14)20(13)25)5-4-10(2)21(12)26-3/h4-8,22-23H,1-3H3 |
| InChI Key | KMNQQYHCTVIZOS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O5 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL30070374 |
| CHEBI:199917 |
| 1,6-dihydroxy-10-methoxy-3,9-dimethyltetracene-5,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.7204 | 72.04% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8757 | 87.57% |
| OATP2B1 inhibitior | - | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.9531 | 95.31% |
| OATP1B3 inhibitior | + | 0.8632 | 86.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5319 | 53.19% |
| P-glycoprotein inhibitior | - | 0.6028 | 60.28% |
| P-glycoprotein substrate | - | 0.8819 | 88.19% |
| CYP3A4 substrate | + | 0.5589 | 55.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8549 | 85.49% |
| CYP2C9 inhibition | - | 0.8295 | 82.95% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.8206 | 82.06% |
| CYP1A2 inhibition | + | 0.9173 | 91.73% |
| CYP2C8 inhibition | + | 0.4444 | 44.44% |
| CYP inhibitory promiscuity | - | 0.6472 | 64.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7929 | 79.29% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.7541 | 75.41% |
| Skin irritation | - | 0.7175 | 71.75% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7447 | 74.47% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9577 | 95.77% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6973 | 69.73% |
| Acute Oral Toxicity (c) | II | 0.6754 | 67.54% |
| Estrogen receptor binding | + | 0.9240 | 92.40% |
| Androgen receptor binding | + | 0.6704 | 67.04% |
| Thyroid receptor binding | - | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.6382 | 63.82% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8367 | 83.67% |
| Honey bee toxicity | - | 0.9434 | 94.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.56% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.88% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.57% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.53% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.55% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.01% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.26% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.31% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.97% | 96.21% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.53% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.41% | 94.73% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.24% | 91.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.69% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.00% | 96.67% |
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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| PubChem | 10337791 |
| LOTUS | LTS0026451 |
| wikiData | Q75068402 |