3-Bromo-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-hydroxybenzenemethanol
| Internal ID | a76a0887-52e7-46f2-8e60-d1753abc11a4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2,6-dibromo-4-[[3-bromo-2-hydroxy-5-(hydroxymethyl)phenyl]methyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H11Br3O3/c15-10-5-8(6-18)2-9(13(10)19)1-7-3-11(16)14(20)12(17)4-7/h2-5,18-20H,1,6H2 |
| InChI Key | DGONJQRMZXYXFC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H11Br3O3 |
| Molecular Weight | 466.95 g/mol |
| Exact Mass | 465.82378 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-Bromo-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-hydroxybenzenemethanol](https://plantaedb.com/storage/docs/compounds/2023/11/26-dibromo-4-3-bromo-2-hydroxy-5-hydroxymethylphenylmethylphenol.jpg "2D Structure of 3-Bromo-5-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-hydroxybenzenemethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.7159 | 71.59% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9093 | 90.93% |
| OATP2B1 inhibitior | - | 0.5555 | 55.55% |
| OATP1B1 inhibitior | + | 0.8234 | 82.34% |
| OATP1B3 inhibitior | + | 0.8395 | 83.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5637 | 56.37% |
| P-glycoprotein inhibitior | - | 0.9521 | 95.21% |
| P-glycoprotein substrate | - | 0.9380 | 93.80% |
| CYP3A4 substrate | - | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | + | 0.3594 | 35.94% |
| CYP3A4 inhibition | - | 0.7747 | 77.47% |
| CYP2C9 inhibition | + | 0.7478 | 74.78% |
| CYP2C19 inhibition | + | 0.7944 | 79.44% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.5102 | 51.02% |
| CYP2C8 inhibition | - | 0.6916 | 69.16% |
| CYP inhibitory promiscuity | + | 0.7354 | 73.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6419 | 64.19% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9478 | 94.78% |
| Eye irritation | + | 0.9538 | 95.38% |
| Skin irritation | - | 0.6592 | 65.92% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5656 | 56.56% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.5366 | 53.66% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8949 | 89.49% |
| Acute Oral Toxicity (c) | III | 0.6182 | 61.82% |
| Estrogen receptor binding | + | 0.7515 | 75.15% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.7337 | 73.37% |
| PPAR gamma | + | 0.8405 | 84.05% |
| Honey bee toxicity | - | 0.9075 | 90.75% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 | 96.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.99% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.14% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 102239731 |
| LOTUS | LTS0117395 |
| wikiData | Q104375692 |