8-Ethyl-11-hydroxy-1-methoxytetracene-5,12-dione
| Internal ID | fde14b33-a33c-4e46-a449-6d4937a37bd0 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 8-ethyl-11-hydroxy-1-methoxytetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H16O4/c1-3-11-7-8-13-12(9-11)10-15-18(20(13)23)21(24)17-14(19(15)22)5-4-6-16(17)25-2/h4-10,23H,3H2,1-2H3 |
| InChI Key | MCECKNWHWTWOFS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H16O4 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8217 | 82.17% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8455 | 84.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9766 | 97.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6259 | 62.59% |
| P-glycoprotein inhibitior | + | 0.6526 | 65.26% |
| P-glycoprotein substrate | + | 0.5510 | 55.10% |
| CYP3A4 substrate | + | 0.5889 | 58.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7591 | 75.91% |
| CYP3A4 inhibition | - | 0.8605 | 86.05% |
| CYP2C9 inhibition | - | 0.5715 | 57.15% |
| CYP2C19 inhibition | - | 0.5244 | 52.44% |
| CYP2D6 inhibition | - | 0.7789 | 77.89% |
| CYP1A2 inhibition | + | 0.9101 | 91.01% |
| CYP2C8 inhibition | + | 0.7131 | 71.31% |
| CYP inhibitory promiscuity | - | 0.5345 | 53.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.5767 | 57.67% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.6537 | 65.37% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | + | 0.6709 | 67.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5439 | 54.39% |
| Micronuclear | + | 0.6959 | 69.59% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | II | 0.7682 | 76.82% |
| Estrogen receptor binding | + | 0.9226 | 92.26% |
| Androgen receptor binding | + | 0.7934 | 79.34% |
| Thyroid receptor binding | - | 0.4871 | 48.71% |
| Glucocorticoid receptor binding | + | 0.8454 | 84.54% |
| Aromatase binding | + | 0.6742 | 67.42% |
| PPAR gamma | + | 0.7654 | 76.54% |
| Honey bee toxicity | - | 0.8502 | 85.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 99.22% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.03% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.35% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.68% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.52% | 91.49% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 90.12% | 94.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.04% | 90.20% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.89% | 96.67% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 86.98% | 92.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.87% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.37% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.35% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.80% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.67% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.79% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.55% | 97.21% |
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 | 163017986 |
| LOTUS | LTS0095637 |
| wikiData | Q105161129 |