4,5-Dihydroxy-1,3-benzenedicarboxylic acid
| Internal ID | 578c48b3-d942-4deb-ac96-1405720d2e92 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives |
| IUPAC Name | 4,5-dihydroxybenzene-1,3-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14) |
| InChI Key | FBOCZYIJDQZQFE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H6O6 |
| Molecular Weight | 198.13 g/mol |
| Exact Mass | 198.01643791 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 4707-77-1 |
| CHEBI:141383 |
| DTXSID00197025 |
| 4,5-Dihydroxy-1,3-benzenedicarboxylic acid |
| RefChem:507781 |
| DTXCID10119516 |
| 4,5-dihydroxybenzene-1,3-dicarboxylic acid |
| SCHEMBL843251 |
| DA-42395 |
| 1,3-Benzenedicarboxylic acid, 4,5-dihydroxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8052 | 80.52% |
| Caco-2 | - | 0.7415 | 74.15% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7223 | 72.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | + | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9857 | 98.57% |
| CYP3A4 substrate | - | 0.8381 | 83.81% |
| CYP2C9 substrate | - | 0.6931 | 69.31% |
| CYP2D6 substrate | - | 0.8961 | 89.61% |
| CYP3A4 inhibition | - | 0.9004 | 90.04% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9830 | 98.30% |
| CYP2D6 inhibition | - | 0.9584 | 95.84% |
| CYP1A2 inhibition | - | 0.9670 | 96.70% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7797 | 77.97% |
| Carcinogenicity (trinary) | Non-required | 0.7476 | 74.76% |
| Eye corrosion | - | 0.9356 | 93.56% |
| Eye irritation | + | 0.9867 | 98.67% |
| Skin irritation | + | 0.8055 | 80.55% |
| Skin corrosion | - | 0.7375 | 73.75% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8872 | 88.72% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | + | 0.7589 | 75.89% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5967 | 59.67% |
| Acute Oral Toxicity (c) | III | 0.6738 | 67.38% |
| Estrogen receptor binding | - | 0.6626 | 66.26% |
| Androgen receptor binding | - | 0.5538 | 55.38% |
| Thyroid receptor binding | - | 0.7809 | 78.09% |
| Glucocorticoid receptor binding | + | 0.6238 | 62.38% |
| Aromatase binding | - | 0.7400 | 74.00% |
| PPAR gamma | - | 0.6695 | 66.95% |
| Honey bee toxicity | - | 0.9795 | 97.95% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 | 94.96% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.91% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.53% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.00% | 94.42% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.48% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 84.25% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.31% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.12% | 89.34% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.97% | 91.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.13% | 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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| PubChem | 151225 |
| LOTUS | LTS0124721 |
| wikiData | Q83070004 |