Brasiliquinone C
| Internal ID | 043a1fd2-5ada-4f08-ac5d-1c1fd62714cd |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O5/c1-3-10-7-11-9-14(23)18-19(16(11)13(22)8-10)20(24)12-5-4-6-15(26-2)17(12)21(18)25/h4-6,9-10,23H,3,7-8H2,1-2H3/t10-/m0/s1 |
| InChI Key | JCMDNBJXOUWFMR-JTQLQIEISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H18O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydrotetraphene-1,7,12(2H)-trione |
| SCHEMBL16227215 |
| CHEBI:65518 |
| Q27133966 |
| (3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7331 | 73.31% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8313 | 83.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6306 | 63.06% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7806 | 78.06% |
| CYP3A4 inhibition | - | 0.7476 | 74.76% |
| CYP2C9 inhibition | - | 0.6834 | 68.34% |
| CYP2C19 inhibition | + | 0.5532 | 55.32% |
| CYP2D6 inhibition | - | 0.6859 | 68.59% |
| CYP1A2 inhibition | + | 0.8188 | 81.88% |
| CYP2C8 inhibition | - | 0.6241 | 62.41% |
| CYP inhibitory promiscuity | - | 0.5931 | 59.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8165 | 81.65% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7487 | 74.87% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4242 | 42.42% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.9306 | 93.06% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7332 | 73.32% |
| Acute Oral Toxicity (c) | II | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.7368 | 73.68% |
| Androgen receptor binding | + | 0.6760 | 67.60% |
| Thyroid receptor binding | - | 0.7007 | 70.07% |
| Glucocorticoid receptor binding | + | 0.8187 | 81.87% |
| Aromatase binding | + | 0.6903 | 69.03% |
| PPAR gamma | + | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.7317 | 73.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.26% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.74% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.10% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.80% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.74% | 98.75% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.18% | 96.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.92% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.64% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.83% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.22% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.86% | 96.95% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.85% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.37% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.98% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.82% | 92.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.02% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.77% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10473054 |
| LOTUS | LTS0109173 |
| wikiData | Q27133966 |