3-Ethyl-1-hydroxyanthracene-9,10-dione
| Internal ID | eb23104e-69dc-4656-8a6c-011874bad449 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 3-ethyl-1-hydroxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O3/c1-2-9-7-12-14(13(17)8-9)16(19)11-6-4-3-5-10(11)15(12)18/h3-8,17H,2H2,1H3 |
| InChI Key | SPSWRIOYEJHQJQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12O3 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8542 | 85.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9786 | 97.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | - | 0.8618 | 86.18% |
| P-glycoprotein substrate | - | 0.9536 | 95.36% |
| CYP3A4 substrate | - | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7875 | 78.75% |
| CYP3A4 inhibition | - | 0.8936 | 89.36% |
| CYP2C9 inhibition | + | 0.7533 | 75.33% |
| CYP2C19 inhibition | + | 0.5174 | 51.74% |
| CYP2D6 inhibition | - | 0.8048 | 80.48% |
| CYP1A2 inhibition | + | 0.8789 | 87.89% |
| CYP2C8 inhibition | - | 0.8528 | 85.28% |
| CYP inhibitory promiscuity | - | 0.5601 | 56.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7599 | 75.99% |
| Carcinogenicity (trinary) | Non-required | 0.4821 | 48.21% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | + | 0.8635 | 86.35% |
| Skin irritation | + | 0.5099 | 50.99% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6794 | 67.94% |
| Micronuclear | - | 0.5092 | 50.92% |
| Hepatotoxicity | + | 0.6232 | 62.32% |
| skin sensitisation | - | 0.7865 | 78.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | II | 0.7219 | 72.19% |
| Estrogen receptor binding | + | 0.8330 | 83.30% |
| Androgen receptor binding | + | 0.7551 | 75.51% |
| Thyroid receptor binding | - | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.8548 | 85.48% |
| Aromatase binding | + | 0.7397 | 73.97% |
| PPAR gamma | + | 0.7416 | 74.16% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 99.39% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.39% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.30% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.20% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.42% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.70% | 95.93% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.64% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.50% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.28% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
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