8-Ethyl-1,11-dihydroxytetracene-5,12-dione
| Internal ID | 7dab3329-9fda-40c7-a628-c8ec568be11d |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 8-ethyl-1,11-dihydroxytetracene-5,12-dione |
| SMILES (Canonical) | CCC1=CC2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C3=O)C=CC=C4O |
| SMILES (Isomeric) | CCC1=CC2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C3=O)C=CC=C4O |
| InChI | InChI=1S/C20H14O4/c1-2-10-6-7-12-11(8-10)9-14-17(19(12)23)20(24)16-13(18(14)22)4-3-5-15(16)21/h3-9,21,23H,2H2,1H3 |
| InChI Key | WSIPHNSDFAPIKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O4 |
| Molecular Weight | 318.30 g/mol |
| Exact Mass | 318.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| AKOS004902582 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5838 | 58.38% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8650 | 86.50% |
| OATP2B1 inhibitior | - | 0.5668 | 56.68% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5184 | 51.84% |
| P-glycoprotein inhibitior | - | 0.8062 | 80.62% |
| P-glycoprotein substrate | - | 0.6195 | 61.95% |
| CYP3A4 substrate | + | 0.5265 | 52.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | + | 0.8559 | 85.59% |
| CYP2C19 inhibition | + | 0.5668 | 56.68% |
| CYP2D6 inhibition | - | 0.7397 | 73.97% |
| CYP1A2 inhibition | + | 0.8547 | 85.47% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5561 | 55.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7409 | 74.09% |
| Carcinogenicity (trinary) | Non-required | 0.5249 | 52.49% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.7072 | 70.72% |
| Skin irritation | - | 0.5378 | 53.78% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | + | 0.7909 | 79.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7342 | 73.42% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7084 | 70.84% |
| Acute Oral Toxicity (c) | II | 0.6251 | 62.51% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | + | 0.7760 | 77.60% |
| Thyroid receptor binding | - | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.9102 | 91.02% |
| Aromatase binding | + | 0.6111 | 61.11% |
| PPAR gamma | + | 0.8814 | 88.14% |
| Honey bee toxicity | - | 0.9188 | 91.88% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 99.56% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.35% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.71% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.45% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.64% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.13% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.04% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.82% | 96.38% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.18% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.43% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.43% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.21% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2754660 |
| LOTUS | LTS0116505 |
| wikiData | Q105311880 |