Propyl gallic acid
| Internal ID | 7f1f7384-e5f6-4c22-a2de-44538d938830 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Gallic acids |
| IUPAC Name | 3,4,5-trihydroxy-2-propylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O5/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4,11-13H,2-3H2,1H3,(H,14,15) |
| InChI Key | QULIOZDJZXKLNY-UHFFFAOYSA-N |
| Popularity | 43 references in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| SCHEMBL22629 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8261 | 82.61% |
| Caco-2 | - | 0.7023 | 70.23% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8272 | 82.72% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9626 | 96.26% |
| P-glycoprotein inhibitior | - | 0.9569 | 95.69% |
| P-glycoprotein substrate | - | 0.9353 | 93.53% |
| CYP3A4 substrate | - | 0.7767 | 77.67% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.8548 | 85.48% |
| CYP2C9 inhibition | - | 0.6569 | 65.69% |
| CYP2C19 inhibition | - | 0.7832 | 78.32% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.5853 | 58.53% |
| CYP2C8 inhibition | - | 0.7676 | 76.76% |
| CYP inhibitory promiscuity | - | 0.8817 | 88.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.7119 | 71.19% |
| Eye corrosion | - | 0.9429 | 94.29% |
| Eye irritation | + | 0.8681 | 86.81% |
| Skin irritation | + | 0.5456 | 54.56% |
| Skin corrosion | - | 0.6491 | 64.91% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6344 | 63.44% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6489 | 64.89% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7482 | 74.82% |
| Acute Oral Toxicity (c) | III | 0.6117 | 61.17% |
| Estrogen receptor binding | - | 0.4916 | 49.16% |
| Androgen receptor binding | - | 0.5436 | 54.36% |
| Thyroid receptor binding | - | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | + | 0.6837 | 68.37% |
| Aromatase binding | - | 0.8142 | 81.42% |
| PPAR gamma | - | 0.6965 | 69.65% |
| Honey bee toxicity | - | 0.9919 | 99.19% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.92% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.19% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.86% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.70% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 85.55% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.05% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.66% | 94.73% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.68% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.22% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.18% | 90.71% |
| PubChem | 18688975 |
| LOTUS | LTS0129562 |
| wikiData | Q105228258 |