4-Acetyl-3-methoxy-5-methylbenzoic acid
| Internal ID | 4f4ed758-b185-49d1-bec9-3c507ad3b292 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-acetyl-3-methoxy-5-methylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)C)OC)C(=O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)C)OC)C(=O)O |
| InChI | InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14) |
| InChI Key | GWSISRLRTQOQNE-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-acetyl-3-methoxy-5-methylbenzoic acid |
| FWJ3488EA5 |
| CHEBI:38227 |
| RefChem:155003 |
| 100507-74-2 |
| UNII-FWJ3488EA5 |
| SCHEMBL29500360 |
| DTXSID601028487 |
| Q6725521 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5621 | 56.21% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9112 | 91.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9717 | 97.17% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.9455 | 94.55% |
| CYP3A4 substrate | - | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.5759 | 57.59% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.9513 | 95.13% |
| CYP2C9 inhibition | - | 0.9850 | 98.50% |
| CYP2C19 inhibition | - | 0.9773 | 97.73% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8733 | 87.33% |
| CYP2C8 inhibition | - | 0.6626 | 66.26% |
| CYP inhibitory promiscuity | - | 0.9521 | 95.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6205 | 62.05% |
| Carcinogenicity (trinary) | Non-required | 0.7321 | 73.21% |
| Eye corrosion | - | 0.7331 | 73.31% |
| Eye irritation | + | 0.9836 | 98.36% |
| Skin irritation | - | 0.6276 | 62.76% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8175 | 81.75% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | + | 0.6975 | 69.75% |
| skin sensitisation | - | 0.9475 | 94.75% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7614 | 76.14% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5318 | 53.18% |
| Acute Oral Toxicity (c) | II | 0.8319 | 83.19% |
| Estrogen receptor binding | - | 0.6629 | 66.29% |
| Androgen receptor binding | - | 0.7740 | 77.40% |
| Thyroid receptor binding | - | 0.7714 | 77.14% |
| Glucocorticoid receptor binding | - | 0.8591 | 85.91% |
| Aromatase binding | - | 0.7200 | 72.00% |
| PPAR gamma | - | 0.8212 | 82.12% |
| Honey bee toxicity | - | 0.9543 | 95.43% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.04% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.72% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.69% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.06% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.61% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.56% | 98.75% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.83% | 87.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.70% | 95.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.56% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.08% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.85% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.40% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10889109 |
| LOTUS | LTS0228455 |
| wikiData | Q6725521 |