3,4-Dibromo-5-[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)benzyl]benzene-1,2-diol
| Internal ID | b8d4bae2-2c2c-4d75-95ef-e8fe55c9987c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C=C2CO)O)O)Br |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)Br)CC2=C(C(=C(C=C2CO)O)O)Br |
| InChI | InChI=1S/C14H11Br3O5/c15-10-5(2-8(19)14(22)12(10)17)1-7-6(4-18)3-9(20)13(21)11(7)16/h2-3,18-22H,1,4H2 |
| InChI Key | FZJSRHWEUVKMLN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H11Br3O5 |
| Molecular Weight | 498.95 g/mol |
| Exact Mass | 497.81361 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| SCHEMBL14968566 |
| 3,4-dibromo-5-[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)benzyl]benzene-1,2-diol |
| 1,2-benzenediol, 3,4-dibromo-5-[[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)phenyl]methyl]- |
| 3-Bromo-4-[2,3-dibromo-4,5-dihydroxyphenyl] methyl-5-(hydroxymethyl) 1,2-benzenediol |
| InChI=1/C14H11Br3O5/c15-10-5(2-8(19)14(22)12(10)17)1-7-6(4-18)3-9(20)13(21)11(7)16/h2-3,18-22H,1,4H |
![2D Structure of 3,4-Dibromo-5-[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)benzyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/34-dibromo-5-2-bromo-34-dihydroxy-6-hydroxymethylbenzylbenzene-12-diol.jpg "2D Structure of 3,4-Dibromo-5-[2-bromo-3,4-dihydroxy-6-(hydroxymethyl)benzyl]benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9016 | 90.16% |
| Caco-2 | - | 0.6904 | 69.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8347 | 83.47% |
| OATP2B1 inhibitior | + | 0.5837 | 58.37% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6247 | 62.47% |
| P-glycoprotein inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.9431 | 94.31% |
| CYP3A4 substrate | - | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.6780 | 67.80% |
| CYP3A4 inhibition | + | 0.5277 | 52.77% |
| CYP2C9 inhibition | + | 0.7196 | 71.96% |
| CYP2C19 inhibition | + | 0.5491 | 54.91% |
| CYP2D6 inhibition | - | 0.8152 | 81.52% |
| CYP1A2 inhibition | + | 0.7557 | 75.57% |
| CYP2C8 inhibition | - | 0.7834 | 78.34% |
| CYP inhibitory promiscuity | + | 0.7069 | 70.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6872 | 68.72% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9594 | 95.94% |
| Eye irritation | + | 0.8834 | 88.34% |
| Skin irritation | - | 0.6694 | 66.94% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6888 | 68.88% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5052 | 50.52% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8506 | 85.06% |
| Acute Oral Toxicity (c) | III | 0.6656 | 66.56% |
| Estrogen receptor binding | + | 0.6242 | 62.42% |
| Androgen receptor binding | + | 0.6851 | 68.51% |
| Thyroid receptor binding | + | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.7363 | 73.63% |
| Aromatase binding | + | 0.6292 | 62.92% |
| PPAR gamma | + | 0.8110 | 81.10% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 99.37% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.70% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.90% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.81% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.31% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.47% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.11% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 637298 |
| LOTUS | LTS0140080 |
| wikiData | Q105004978 |