Brasiliquinone A
| Internal ID | 07c0d206-d9c1-431c-b9a4-f80b3e0e6efb |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3S)-8-[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-hydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H27NO7/c1-3-12-7-13-9-17(29)22-23(20(13)16(28)8-12)25(31)14-5-4-6-18(21(14)26(22)32)34-19-10-15(27)24(30)11(2)33-19/h4-6,9,11-12,15,19,24,29-30H,3,7-8,10,27H2,1-2H3/t11-,12-,15+,19-,24-/m0/s1 |
| InChI Key | GMELFDQPUZSJEE-XHBGPGOOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H27NO7 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (3S)-3-ethyl-6-hydroxy-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-8-yl 3-amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranoside |
| CHEBI:65516 |
| Q27133963 |
| (3S)-8-[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-hydroxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7729 | 77.29% |
| Caco-2 | - | 0.7688 | 76.88% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.5518 | 55.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6588 | 65.88% |
| P-glycoprotein inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein substrate | + | 0.7358 | 73.58% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8035 | 80.35% |
| CYP3A4 inhibition | - | 0.8694 | 86.94% |
| CYP2C9 inhibition | - | 0.8886 | 88.86% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | + | 0.7151 | 71.51% |
| CYP2C8 inhibition | + | 0.4737 | 47.37% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6091 | 60.91% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9520 | 95.20% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4537 | 45.37% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | I | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.6801 | 68.01% |
| Thyroid receptor binding | - | 0.6259 | 62.59% |
| Glucocorticoid receptor binding | + | 0.8416 | 84.16% |
| Aromatase binding | + | 0.6127 | 61.27% |
| PPAR gamma | + | 0.6905 | 69.05% |
| Honey bee toxicity | - | 0.6496 | 64.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9334 | 93.34% |
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 | 98.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.86% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.33% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.43% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.39% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.95% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.21% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.68% | 92.94% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 89.39% | 98.44% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.28% | 96.95% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 88.93% | 96.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.80% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.97% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.72% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.48% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.16% | 91.49% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.76% | 83.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.66% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.59% | 96.21% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.70% | 96.76% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.48% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10073180 |
| LOTUS | LTS0194584 |
| wikiData | Q27133963 |