1,2-Benzenediol, 3,4-dibromo-5-(3,3-dimethoxy-2-methylpropyl)-
| Internal ID | f9db099c-6ebd-4510-af10-4ac179176ee0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 3,4-dibromo-5-(3,3-dimethoxy-2-methylpropyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16Br2O4/c1-6(12(17-2)18-3)4-7-5-8(15)11(16)10(14)9(7)13/h5-6,12,15-16H,4H2,1-3H3 |
| InChI Key | WSWTXZHEMKTFIU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H16Br2O4 |
| Molecular Weight | 384.06 g/mol |
| Exact Mass | 383.93948 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 1,2-Benzenediol, 3,4-dibromo-5-(3,3-dimethoxy-2-methylpropyl)- |
| DTXSID80473319 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8811 | 88.11% |
| Caco-2 | + | 0.8540 | 85.40% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7491 | 74.91% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8706 | 87.06% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7630 | 76.30% |
| P-glycoprotein inhibitior | - | 0.9044 | 90.44% |
| P-glycoprotein substrate | - | 0.9027 | 90.27% |
| CYP3A4 substrate | - | 0.6018 | 60.18% |
| CYP2C9 substrate | + | 0.5943 | 59.43% |
| CYP2D6 substrate | - | 0.7356 | 73.56% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.7021 | 70.21% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.8200 | 82.00% |
| CYP1A2 inhibition | - | 0.6627 | 66.27% |
| CYP2C8 inhibition | - | 0.8044 | 80.44% |
| CYP inhibitory promiscuity | - | 0.6804 | 68.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6472 | 64.72% |
| Carcinogenicity (trinary) | Non-required | 0.4425 | 44.25% |
| Eye corrosion | - | 0.9390 | 93.90% |
| Eye irritation | - | 0.5579 | 55.79% |
| Skin irritation | - | 0.7115 | 71.15% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6196 | 61.96% |
| Micronuclear | - | 0.6041 | 60.41% |
| Hepatotoxicity | + | 0.5561 | 55.61% |
| skin sensitisation | - | 0.7125 | 71.25% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.6878 | 68.78% |
| Estrogen receptor binding | + | 0.8663 | 86.63% |
| Androgen receptor binding | + | 0.5531 | 55.31% |
| Thyroid receptor binding | + | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | + | 0.7353 | 73.53% |
| Aromatase binding | + | 0.5708 | 57.08% |
| PPAR gamma | + | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.8365 | 83.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.95% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.46% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.70% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.45% | 87.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.91% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.20% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11811077 |
| LOTUS | LTS0253975 |
| wikiData | Q82302649 |