3,4,5-Trihydroxybenzoate
| Internal ID | 027db0f0-9c8b-402e-9326-f97766955e60 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | 4-carboxy-2,6-dihydroxyphenolate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)[O-])O)C(=O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)[O-])O)C(=O)O |
| InChI | InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 |
| InChI Key | LNTHITQWFMADLM-UHFFFAOYSA-M |
| Popularity | 12 references in papers |
| Molecular Formula | C7H5O5- |
| Molecular Weight | 169.11 g/mol |
| Exact Mass | 169.01369826 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| pyrogallol-5-carboxylate |
| 3,4,5-tris(oxidanyl)benzoate |
| CHEBI:16918 |
| DTXSID90975374 |
| 5-Carboxy-2,3-dihydroxyphenolate |
| LNTHITQWFMADLM-UHFFFAOYSA-M |
| 3,4,5-Trihydroxybenzoic acid ion |
| c0006 |
| J3.617.291F |
| A808977 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8128 | 81.28% |
| Caco-2 | - | 0.7776 | 77.76% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6484 | 64.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9434 | 94.34% |
| OATP1B3 inhibitior | + | 0.9290 | 92.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9857 | 98.57% |
| P-glycoprotein inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein substrate | - | 0.9924 | 99.24% |
| CYP3A4 substrate | - | 0.8169 | 81.69% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8692 | 86.92% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.9126 | 91.26% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.9371 | 93.71% |
| CYP2C8 inhibition | - | 0.9520 | 95.20% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.7732 | 77.32% |
| Eye corrosion | - | 0.8012 | 80.12% |
| Eye irritation | + | 0.9904 | 99.04% |
| Skin irritation | + | 0.8499 | 84.99% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8422 | 84.22% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.7779 | 77.79% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4613 | 46.13% |
| Acute Oral Toxicity (c) | III | 0.7088 | 70.88% |
| Estrogen receptor binding | - | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.8320 | 83.20% |
| Glucocorticoid receptor binding | - | 0.6234 | 62.34% |
| Aromatase binding | - | 0.7733 | 77.33% |
| PPAR gamma | - | 0.7479 | 74.79% |
| Honey bee toxicity | - | 0.9600 | 96.00% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9100 | 91.00% |
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 | 91.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 87.03% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.90% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.05% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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