3-Bromo-4,5-dihydroxybenzoic acid
| Internal ID | f8678309-e5ea-4d3f-81bb-caab03e7d14c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-bromo-4,5-dihydroxybenzoic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)Br)C(=O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)Br)C(=O)O |
| InChI | InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12) |
| InChI Key | XCTQCHNCFZFEGN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H5BrO4 |
| Molecular Weight | 233.02 g/mol |
| Exact Mass | 231.93712 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 61203-46-1 |
| 5-Bromoprotocatechuic acid |
| 5-Bromo-3,4-dihydroxybenzoic acid |
| Protocatechuic acid, 5-bromo- |
| EINECS 262-652-4 |
| BRN 2368710 |
| 3-bromo-4,5-dihydroxybenzoicacid |
| 5-Bromprotocatechusaure |
| 1-10-00-00192 (Beilstein Handbook Reference) |
| SCHEMBL3461631 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6046 | 60.46% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8394 | 83.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9907 | 99.07% |
| CYP3A4 substrate | - | 0.7788 | 77.88% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8847 | 88.47% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.7553 | 75.53% |
| CYP2C8 inhibition | - | 0.8549 | 85.49% |
| CYP inhibitory promiscuity | - | 0.9316 | 93.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6773 | 67.73% |
| Carcinogenicity (trinary) | Non-required | 0.4668 | 46.68% |
| Eye corrosion | + | 0.5583 | 55.83% |
| Eye irritation | + | 0.9938 | 99.38% |
| Skin irritation | + | 0.7684 | 76.84% |
| Skin corrosion | - | 0.8546 | 85.46% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8374 | 83.74% |
| Micronuclear | + | 0.8607 | 86.07% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.7613 | 76.13% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.6426 | 64.26% |
| Estrogen receptor binding | - | 0.7216 | 72.16% |
| Androgen receptor binding | - | 0.5312 | 53.12% |
| Thyroid receptor binding | - | 0.8191 | 81.91% |
| Glucocorticoid receptor binding | - | 0.6481 | 64.81% |
| Aromatase binding | - | 0.7407 | 74.07% |
| PPAR gamma | - | 0.6973 | 69.73% |
| Honey bee toxicity | - | 0.9772 | 97.72% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 96.15% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.75% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.91% | 95.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.37% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.47% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.37% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.81% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.05% | 87.67% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.02% | 89.34% |
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 | 162935 |
| LOTUS | LTS0273264 |
| wikiData | Q83084690 |