2-(2,6-Dibromo-3,5-dihydroxyphenyl)acetic acid
| Internal ID | 3ebb2d13-011c-4745-87f2-6ef85b5cd992 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 2-(2,6-dibromo-3,5-dihydroxyphenyl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6Br2O4/c9-7-3(1-6(13)14)8(10)5(12)2-4(7)11/h2,11-12H,1H2,(H,13,14) |
| InChI Key | DLTYARYHLVOXJD-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H6Br2O4 |
| Molecular Weight | 325.94 g/mol |
| Exact Mass | 325.86123 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| SCHEMBL2789591 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9009 | 90.09% |
| Caco-2 | + | 0.6548 | 65.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7522 | 75.22% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9870 | 98.70% |
| CYP3A4 substrate | - | 0.7919 | 79.19% |
| CYP2C9 substrate | + | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8158 | 81.58% |
| CYP3A4 inhibition | + | 0.5241 | 52.41% |
| CYP2C9 inhibition | - | 0.6520 | 65.20% |
| CYP2C19 inhibition | - | 0.9079 | 90.79% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8433 | 84.33% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.7383 | 73.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7420 | 74.20% |
| Carcinogenicity (trinary) | Non-required | 0.5454 | 54.54% |
| Eye corrosion | - | 0.9382 | 93.82% |
| Eye irritation | + | 0.9967 | 99.67% |
| Skin irritation | + | 0.6303 | 63.03% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6231 | 62.31% |
| Micronuclear | + | 0.6211 | 62.11% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.6771 | 67.71% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8717 | 87.17% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | - | 0.6222 | 62.22% |
| Androgen receptor binding | - | 0.5514 | 55.14% |
| Thyroid receptor binding | - | 0.7641 | 76.41% |
| Glucocorticoid receptor binding | + | 0.7936 | 79.36% |
| Aromatase binding | - | 0.7139 | 71.39% |
| PPAR gamma | + | 0.5445 | 54.45% |
| Honey bee toxicity | - | 0.9823 | 98.23% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 | 96.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.99% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.94% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.68% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
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 | 23426766 |
| LOTUS | LTS0187641 |
| wikiData | Q104984704 |