3,4-Dihydroxybenzoate
| Internal ID | f91a1353-19b0-45c4-aff7-537e15addabd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-carboxy-2-hydroxyphenolate |
| SMILES (Canonical) | C1=CC(=C(C=C1C(=O)O)O)[O-] |
| SMILES (Isomeric) | C1=CC(=C(C=C1C(=O)O)O)[O-] |
| InChI | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 |
| InChI Key | YQUVCSBJEUQKSH-UHFFFAOYSA-M |
| Popularity | 72 references in papers |
| Molecular Formula | C7H5O4- |
| Molecular Weight | 153.11 g/mol |
| Exact Mass | 153.01878364 g/mol |
| Topological Polar Surface Area (TPSA) | 80.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 1ykp |
| NSC16631 |
| DB03946 |
| 4-10-00-01459 (Beilstein Handbook Reference) |
| SMR000528167 |
| C00230 |
| D-3487 |
| 2buv |
| 4,5-dihydroxybenzoate |
| 3,4-DHBA |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9169 | 91.69% |
| Caco-2 | - | 0.5935 | 59.35% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8402 | 84.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9507 | 95.07% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein inhibitior | - | 0.9824 | 98.24% |
| P-glycoprotein substrate | - | 0.9863 | 98.63% |
| CYP3A4 substrate | - | 0.8035 | 80.35% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.9662 | 96.62% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.9230 | 92.30% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.9523 | 95.23% |
| CYP2C8 inhibition | - | 0.7662 | 76.62% |
| CYP inhibitory promiscuity | - | 0.9436 | 94.36% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7538 | 75.38% |
| Carcinogenicity (trinary) | Non-required | 0.6670 | 66.70% |
| Eye corrosion | + | 0.5269 | 52.69% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8987 | 89.87% |
| Skin corrosion | - | 0.8581 | 85.81% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9038 | 90.38% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6969 | 69.69% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5768 | 57.68% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | - | 0.8269 | 82.69% |
| Androgen receptor binding | - | 0.5658 | 56.58% |
| Thyroid receptor binding | - | 0.8454 | 84.54% |
| Glucocorticoid receptor binding | - | 0.6615 | 66.15% |
| Aromatase binding | - | 0.7999 | 79.99% |
| PPAR gamma | - | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | + | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9389 | 93.89% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 95.23% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.44% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 87.63% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.62% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.58% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.16% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.13% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.10% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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