3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
| Internal ID | 4d446429-b761-41fe-85fc-958bd2e1aee4 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O5/c1-2-9-6-10-8-14(23)17-18(15(10)13(22)7-9)19(24)11-4-3-5-12(21)16(11)20(17)25/h3-5,8-9,21,23H,2,6-7H2,1H3 |
| InChI Key | YXEPHAVILJDRHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3-ethyl-68-dihydroxy-34-dihydro-2h-benzoaanthracene-1712-trione.jpg "2D Structure of 3-ethyl-6,8-dihydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5428 | 54.28% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8382 | 83.82% |
| OATP2B1 inhibitior | + | 0.5582 | 55.82% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5980 | 59.80% |
| P-glycoprotein inhibitior | - | 0.7598 | 75.98% |
| P-glycoprotein substrate | - | 0.6007 | 60.07% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | + | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8076 | 80.76% |
| CYP3A4 inhibition | - | 0.6920 | 69.20% |
| CYP2C9 inhibition | + | 0.5974 | 59.74% |
| CYP2C19 inhibition | - | 0.5144 | 51.44% |
| CYP2D6 inhibition | - | 0.6847 | 68.47% |
| CYP1A2 inhibition | + | 0.7194 | 71.94% |
| CYP2C8 inhibition | - | 0.7520 | 75.20% |
| CYP inhibitory promiscuity | - | 0.6433 | 64.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8045 | 80.45% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7164 | 71.64% |
| Skin irritation | - | 0.6139 | 61.39% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5315 | 53.15% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6528 | 65.28% |
| Acute Oral Toxicity (c) | II | 0.5726 | 57.26% |
| Estrogen receptor binding | + | 0.6134 | 61.34% |
| Androgen receptor binding | + | 0.6601 | 66.01% |
| Thyroid receptor binding | - | 0.7924 | 79.24% |
| Glucocorticoid receptor binding | + | 0.7645 | 76.45% |
| Aromatase binding | - | 0.5208 | 52.08% |
| PPAR gamma | + | 0.8585 | 85.85% |
| Honey bee toxicity | - | 0.8412 | 84.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 99.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.64% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.21% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.95% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.00% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.32% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.31% | 96.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.98% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.86% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.16% | 96.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.85% | 96.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.56% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10958633 |
| LOTUS | LTS0220094 |
| wikiData | Q104202165 |