5-Acetyl-2, 4-dihydroxy-3-methylbenzoic acid
| Internal ID | b2469aae-32e6-4ef8-b0ce-8925159dcec2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 5-acetyl-2,4-dihydroxy-3-methylbenzoic acid |
| SMILES (Canonical) | CC1=C(C(=CC(=C1O)C(=O)O)C(=O)C)O |
| SMILES (Isomeric) | CC1=C(C(=CC(=C1O)C(=O)O)C(=O)C)O |
| InChI | InChI=1S/C10H10O5/c1-4-8(12)6(5(2)11)3-7(9(4)13)10(14)15/h3,12-13H,1-2H3,(H,14,15) |
| InChI Key | UNJGBPHJDYXWNJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | + | 0.5495 | 54.95% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8889 | 88.89% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein inhibitior | - | 0.9601 | 96.01% |
| P-glycoprotein substrate | - | 0.9584 | 95.84% |
| CYP3A4 substrate | - | 0.7770 | 77.70% |
| CYP2C9 substrate | + | 0.5446 | 54.46% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.8274 | 82.74% |
| CYP2C9 inhibition | - | 0.6253 | 62.53% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.9475 | 94.75% |
| CYP2C8 inhibition | - | 0.9141 | 91.41% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.8479 | 84.79% |
| Eye corrosion | - | 0.7605 | 76.05% |
| Eye irritation | + | 0.9818 | 98.18% |
| Skin irritation | + | 0.6453 | 64.53% |
| Skin corrosion | - | 0.6826 | 68.26% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8464 | 84.64% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.8066 | 80.66% |
| skin sensitisation | - | 0.5283 | 52.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6171 | 61.71% |
| Acute Oral Toxicity (c) | II | 0.5188 | 51.88% |
| Estrogen receptor binding | - | 0.6491 | 64.91% |
| Androgen receptor binding | - | 0.6958 | 69.58% |
| Thyroid receptor binding | - | 0.8400 | 84.00% |
| Glucocorticoid receptor binding | - | 0.6122 | 61.22% |
| Aromatase binding | - | 0.8628 | 86.28% |
| PPAR gamma | - | 0.8584 | 85.84% |
| Honey bee toxicity | - | 0.9772 | 97.72% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 |
|---|---|---|---|---|
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.13% | 94.42% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 89.37% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.31% | 93.00% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 88.04% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.61% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.29% | 81.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.67% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.40% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.72% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682536 |
| LOTUS | LTS0040925 |
| wikiData | Q105276001 |