5-[[6-[(6-Aminopurin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl]methyl]-3,4-dibromobenzene-1,2-diol
| Internal ID | 7950a93a-eeaa-4b17-b896-cacfb188ebda |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 5-[[6-[(6-aminopurin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl]methyl]-3,4-dibromobenzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C=C2CN3C=NC4=C(N=CN=C43)N)O)O)Br |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C=C2CN3C=NC4=C(N=CN=C43)N)O)O)Br |
| InChI | InChI=1S/C19H14Br3N5O4/c20-12-7(2-10(28)17(31)14(12)22)1-9-8(3-11(29)16(30)13(9)21)4-27-6-26-15-18(23)24-5-25-19(15)27/h2-3,5-6,28-31H,1,4H2,(H2,23,24,25) |
| InChI Key | LNDRNSGCCHZQMR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H14Br3N5O4 |
| Molecular Weight | 616.10 g/mol |
| Exact Mass | 614.85754 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[[6-[(6-Aminopurin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl]methyl]-3,4-dibromobenzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5-6-6-aminopurin-9-ylmethyl-2-bromo-34-dihydroxyphenylmethyl-34-dibromobenzene-12-diol.jpg "2D Structure of 5-[[6-[(6-Aminopurin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl]methyl]-3,4-dibromobenzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9253 | 92.53% |
| Caco-2 | - | 0.8503 | 85.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.7050 | 70.50% |
| OATP2B1 inhibitior | + | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5504 | 55.04% |
| P-glycoprotein inhibitior | - | 0.6389 | 63.89% |
| P-glycoprotein substrate | - | 0.6452 | 64.52% |
| CYP3A4 substrate | - | 0.5464 | 54.64% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.6651 | 66.51% |
| CYP2C19 inhibition | - | 0.6691 | 66.91% |
| CYP2D6 inhibition | - | 0.7058 | 70.58% |
| CYP1A2 inhibition | - | 0.5123 | 51.23% |
| CYP2C8 inhibition | + | 0.5360 | 53.60% |
| CYP inhibitory promiscuity | + | 0.6988 | 69.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8948 | 89.48% |
| Carcinogenicity (trinary) | Non-required | 0.4272 | 42.72% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7918 | 79.18% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8538 | 85.38% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8134 | 81.34% |
| Acute Oral Toxicity (c) | III | 0.5980 | 59.80% |
| Estrogen receptor binding | + | 0.8292 | 82.92% |
| Androgen receptor binding | + | 0.7800 | 78.00% |
| Thyroid receptor binding | + | 0.7107 | 71.07% |
| Glucocorticoid receptor binding | + | 0.8493 | 84.93% |
| Aromatase binding | + | 0.8187 | 81.87% |
| PPAR gamma | + | 0.7797 | 77.97% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 98.34% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.07% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.06% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.59% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 88.45% | 95.39% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.49% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.33% | 93.04% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.30% | 91.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.24% | 93.40% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.95% | 89.34% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.67% | 80.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.77% | 90.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.80% | 91.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 82.05% | 91.73% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 80.48% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.14% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16116470 |
| LOTUS | LTS0174276 |
| wikiData | Q105154275 |