7-(3-Bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl)-3,7-dihydro-1h-purine-2,6-dione
| Internal ID | 6d3a3939-7aa3-4a11-b075-804f5b594071 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 7-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-3H-purine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H13Br3N4O6/c20-11-6(2-9(27)16(30)13(11)22)1-8-7(3-10(28)15(29)12(8)21)4-26-5-23-17-14(26)18(31)25-19(32)24-17/h2-3,5,27-30H,1,4H2,(H2,24,25,31,32) |
| InChI Key | UWKQGGGAGXOVAC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H13Br3N4O6 |
| Molecular Weight | 633.00 g/mol |
| Exact Mass | 631.83647 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| 7-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-3H-purine-2,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8935 | 89.35% |
| Caco-2 | - | 0.8751 | 87.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4083 | 40.83% |
| OATP2B1 inhibitior | + | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.4669 | 46.69% |
| P-glycoprotein inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein substrate | - | 0.6378 | 63.78% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.9744 | 97.44% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.6450 | 64.50% |
| CYP2C8 inhibition | - | 0.6621 | 66.21% |
| CYP inhibitory promiscuity | - | 0.7552 | 75.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6113 | 61.13% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | - | 0.7879 | 78.79% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4516 | 45.16% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7282 | 72.82% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8711 | 87.11% |
| Acute Oral Toxicity (c) | III | 0.5985 | 59.85% |
| Estrogen receptor binding | + | 0.6733 | 67.33% |
| Androgen receptor binding | + | 0.7182 | 71.82% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | + | 0.6786 | 67.86% |
| PPAR gamma | + | 0.7434 | 74.34% |
| Honey bee toxicity | - | 0.8893 | 88.93% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8576 | 85.76% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.81% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.50% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.21% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.06% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.84% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.47% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.70% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.08% | 91.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 84.07% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.06% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.54% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.41% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16116468 |
| LOTUS | LTS0166763 |
| wikiData | Q105280433 |