3,4-Dibromo-5-((2,3-dihydroxypropoxy)methyl)benzene-1,2-diol
| Internal ID | b2e06335-10b1-4a0c-a47b-ac3c0774d792 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 3,4-dibromo-5-(2,3-dihydroxypropoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)Br)COCC(CO)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)Br)COCC(CO)O |
| InChI | InChI=1S/C10H12Br2O5/c11-8-5(3-17-4-6(14)2-13)1-7(15)10(16)9(8)12/h1,6,13-16H,2-4H2 |
| InChI Key | DXNGZWOJMCXYSX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H12Br2O5 |
| Molecular Weight | 372.01 g/mol |
| Exact Mass | 371.90310 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9117 | 91.17% |
| Caco-2 | - | 0.7904 | 79.04% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7987 | 79.87% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7854 | 78.54% |
| P-glycoprotein inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein substrate | - | 0.9198 | 91.98% |
| CYP3A4 substrate | - | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7495 | 74.95% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.8200 | 82.00% |
| CYP2C19 inhibition | - | 0.8067 | 80.67% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | + | 0.6538 | 65.38% |
| CYP2C8 inhibition | - | 0.7453 | 74.53% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7920 | 79.20% |
| Carcinogenicity (trinary) | Non-required | 0.5428 | 54.28% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.8584 | 85.84% |
| Skin irritation | - | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6093 | 60.93% |
| Micronuclear | - | 0.7366 | 73.66% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | + | 0.4781 | 47.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8459 | 84.59% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.7949 | 79.49% |
| Androgen receptor binding | + | 0.6100 | 61.00% |
| Thyroid receptor binding | - | 0.5077 | 50.77% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7367 | 73.67% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8206 | 82.06% |
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 | 98.77% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.78% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.66% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.67% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.76% | 97.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.49% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.04% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.60% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54589803 |
| LOTUS | LTS0130919 |
| wikiData | Q104991078 |