3,6-Dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol
| Internal ID | 7b90bf68-5643-406f-bf57-abe773e84409 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3,6-dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H11Br5O5/c1-25-3-6-4(8(17)12(21)14(23)10(6)19)2-5-7(16)11(20)15(24)13(22)9(5)18/h21-24H,2-3H2,1H3 |
| InChI Key | RDFIGQFCAYWQNC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H11Br5O5 |
| Molecular Weight | 670.80 g/mol |
| Exact Mass | 669.64824 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,6-Dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/36-dibromo-4-methoxymethyl-5-236-tribromo-45-dihydroxyphenylmethylbenzene-12-diol.jpg "2D Structure of 3,6-Dibromo-4-(methoxymethyl)-5-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9293 | 92.93% |
| Caco-2 | - | 0.6289 | 62.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8548 | 85.48% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.7118 | 71.18% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5805 | 58.05% |
| P-glycoprotein inhibitior | - | 0.8414 | 84.14% |
| P-glycoprotein substrate | - | 0.9364 | 93.64% |
| CYP3A4 substrate | - | 0.5538 | 55.38% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3530 | 35.30% |
| CYP3A4 inhibition | + | 0.5869 | 58.69% |
| CYP2C9 inhibition | + | 0.6687 | 66.87% |
| CYP2C19 inhibition | + | 0.6423 | 64.23% |
| CYP2D6 inhibition | - | 0.6810 | 68.10% |
| CYP1A2 inhibition | + | 0.7253 | 72.53% |
| CYP2C8 inhibition | + | 0.4939 | 49.39% |
| CYP inhibitory promiscuity | + | 0.6405 | 64.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7286 | 72.86% |
| Carcinogenicity (trinary) | Non-required | 0.4905 | 49.05% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | + | 0.7879 | 78.79% |
| Skin irritation | - | 0.8070 | 80.70% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3729 | 37.29% |
| Micronuclear | - | 0.5726 | 57.26% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | - | 0.7425 | 74.25% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.6722 | 67.22% |
| Estrogen receptor binding | + | 0.7874 | 78.74% |
| Androgen receptor binding | + | 0.5528 | 55.28% |
| Thyroid receptor binding | - | 0.4938 | 49.38% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8022 | 80.22% |
| Honey bee toxicity | - | 0.8702 | 87.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 92.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.42% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.09% | 94.45% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.88% | 91.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.28% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16757396 |
| LOTUS | LTS0105619 |
| wikiData | Q105234178 |