2,2',3-Tribromo-3',4,4',5-tetrahydroxy-6'-ethyloxymethyldiphenylmethane
| Internal ID | e940e199-5ec1-4f4a-a314-298a8981d53e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3,4-dibromo-5-[[2-bromo-6-(ethoxymethyl)-3,4-dihydroxyphenyl]methyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H15Br3O5/c1-2-24-6-8-5-11(21)15(22)13(18)9(8)3-7-4-10(20)16(23)14(19)12(7)17/h4-5,20-23H,2-3,6H2,1H3 |
| InChI Key | YJGSNOSAXNQODO-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C16H15Br3O5 |
| Molecular Weight | 527.00 g/mol |
| Exact Mass | 525.84491 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 2,2',3-tribromo-3',4,4',5-tetrahydroxy-6'-ethyloxymethyldiphenylmethane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | - | 0.6608 | 66.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8389 | 83.89% |
| OATP2B1 inhibitior | + | 0.5794 | 57.94% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6517 | 65.17% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.9045 | 90.45% |
| CYP3A4 substrate | - | 0.5219 | 52.19% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.6719 | 67.19% |
| CYP3A4 inhibition | - | 0.6820 | 68.20% |
| CYP2C9 inhibition | + | 0.7594 | 75.94% |
| CYP2C19 inhibition | + | 0.6520 | 65.20% |
| CYP2D6 inhibition | - | 0.7498 | 74.98% |
| CYP1A2 inhibition | + | 0.7840 | 78.40% |
| CYP2C8 inhibition | + | 0.5309 | 53.09% |
| CYP inhibitory promiscuity | + | 0.7513 | 75.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7456 | 74.56% |
| Carcinogenicity (trinary) | Non-required | 0.4789 | 47.89% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | + | 0.7008 | 70.08% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7418 | 74.18% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7265 | 72.65% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.7032 | 70.32% |
| Estrogen receptor binding | + | 0.8842 | 88.42% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | + | 0.6053 | 60.53% |
| Glucocorticoid receptor binding | + | 0.7821 | 78.21% |
| Aromatase binding | + | 0.6783 | 67.83% |
| PPAR gamma | + | 0.8713 | 87.13% |
| Honey bee toxicity | - | 0.8374 | 83.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.25% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.15% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.46% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.63% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.21% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.85% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.86% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10995003 |
| LOTUS | LTS0109251 |
| wikiData | Q105349242 |