1,6,7,11-Tetrahydroxy-9-methyltetracene-5,12-dione
| Internal ID | a8bd8825-0e11-4c92-ba3a-d36a99a3cae0 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,6,7,11-tetrahydroxy-3-methyltetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H12O6/c1-7-5-9-13(11(21)6-7)19(25)14-15(17(9)23)18(24)12-8(16(14)22)3-2-4-10(12)20/h2-6,20-22,24H,1H3 |
| InChI Key | JBKLAJFFUAGODR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H12O6 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.7280 | 72.80% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8053 | 80.53% |
| OATP2B1 inhibitior | - | 0.5446 | 54.46% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6105 | 61.05% |
| P-glycoprotein inhibitior | - | 0.8661 | 86.61% |
| P-glycoprotein substrate | - | 0.8848 | 88.48% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.5424 | 54.24% |
| CYP2C9 inhibition | + | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.5367 | 53.67% |
| CYP2D6 inhibition | - | 0.6118 | 61.18% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.7830 | 78.30% |
| CYP inhibitory promiscuity | - | 0.6156 | 61.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8096 | 80.96% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | + | 0.7069 | 70.69% |
| Skin irritation | + | 0.6361 | 63.61% |
| Skin corrosion | - | 0.8499 | 84.99% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7262 | 72.62% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4730 | 47.30% |
| Acute Oral Toxicity (c) | III | 0.6654 | 66.54% |
| Estrogen receptor binding | + | 0.8181 | 81.81% |
| Androgen receptor binding | + | 0.6412 | 64.12% |
| Thyroid receptor binding | - | 0.6683 | 66.83% |
| Glucocorticoid receptor binding | + | 0.8338 | 83.38% |
| Aromatase binding | - | 0.5761 | 57.61% |
| PPAR gamma | + | 0.7595 | 75.95% |
| Honey bee toxicity | - | 0.9280 | 92.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 | 99.39% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.14% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.25% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.22% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.10% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.34% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.59% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.41% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.86% | 94.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.19% | 91.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.79% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.28% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132487404 |
| LOTUS | LTS0194413 |
| wikiData | Q105124404 |