3-Ethyl-1,5,6-trihydroxy-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione
| Internal ID | 0f651b3c-e009-4d93-b183-416139a7bf34 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 3-ethyl-1,5,6-trihydroxy-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O6/c1-3-9-7-11-14(12(22)8-9)16-17(21(26)19(11)24)20(25)15-10(18(16)23)5-4-6-13(15)27-2/h4-8,19,21-22,24,26H,3H2,1-2H3 |
| InChI Key | REHQZAPLPBWRNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Ethyl-1,5,6-trihydroxy-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3-ethyl-156-trihydroxy-8-methoxy-56-dihydrobenzoaanthracene-712-dione.jpg "2D Structure of 3-Ethyl-1,5,6-trihydroxy-8-methoxy-5,6-dihydrobenzo[a]anthracene-7,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.5932 | 59.32% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8230 | 82.30% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6764 | 67.64% |
| P-glycoprotein inhibitior | - | 0.4384 | 43.84% |
| P-glycoprotein substrate | - | 0.6132 | 61.32% |
| CYP3A4 substrate | + | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.7061 | 70.61% |
| CYP2C9 inhibition | + | 0.8081 | 80.81% |
| CYP2C19 inhibition | + | 0.5605 | 56.05% |
| CYP2D6 inhibition | - | 0.5540 | 55.40% |
| CYP1A2 inhibition | + | 0.8048 | 80.48% |
| CYP2C8 inhibition | + | 0.6594 | 65.94% |
| CYP inhibitory promiscuity | + | 0.7550 | 75.50% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9117 | 91.17% |
| Carcinogenicity (trinary) | Non-required | 0.5756 | 57.56% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.7410 | 74.10% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9268 | 92.68% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6148 | 61.48% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.7497 | 74.97% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | III | 0.4479 | 44.79% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | + | 0.5397 | 53.97% |
| Thyroid receptor binding | - | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | + | 0.8230 | 82.30% |
| Aromatase binding | - | 0.5634 | 56.34% |
| PPAR gamma | + | 0.7533 | 75.33% |
| Honey bee toxicity | - | 0.7882 | 78.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 99.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 92.39% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.38% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.22% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.97% | 82.69% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.75% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.54% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.53% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.48% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.09% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.29% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.79% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.65% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.38% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.11% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.78% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74817383 |
| LOTUS | LTS0106164 |
| wikiData | Q104196517 |