Methyl 4-hydroxy-3-(3-methylbutanoyl)benzoate
| Internal ID | 49e84ba5-3d8d-459d-96c2-7d447273b428 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl 4-hydroxy-3-(3-methylbutanoyl)benzoate |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)OC)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C=CC(=C1)C(=O)OC)O |
| InChI | InChI=1S/C13H16O4/c1-8(2)6-12(15)10-7-9(13(16)17-3)4-5-11(10)14/h4-5,7-8,14H,6H2,1-3H3 |
| InChI Key | SGCOSPKWMNXZNV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9631 | 96.31% |
| Caco-2 | + | 0.7911 | 79.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9166 | 91.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9162 | 91.62% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.8507 | 85.07% |
| CYP3A4 substrate | - | 0.6411 | 64.11% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.8034 | 80.34% |
| CYP2C19 inhibition | - | 0.7151 | 71.51% |
| CYP2D6 inhibition | - | 0.7386 | 73.86% |
| CYP1A2 inhibition | - | 0.6168 | 61.68% |
| CYP2C8 inhibition | - | 0.7417 | 74.17% |
| CYP inhibitory promiscuity | - | 0.9042 | 90.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6094 | 60.94% |
| Carcinogenicity (trinary) | Non-required | 0.6985 | 69.85% |
| Eye corrosion | - | 0.9284 | 92.84% |
| Eye irritation | + | 0.9373 | 93.73% |
| Skin irritation | - | 0.8679 | 86.79% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7071 | 70.71% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5203 | 52.03% |
| Acute Oral Toxicity (c) | II | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.6004 | 60.04% |
| Androgen receptor binding | - | 0.6859 | 68.59% |
| Thyroid receptor binding | - | 0.7515 | 75.15% |
| Glucocorticoid receptor binding | - | 0.5858 | 58.58% |
| Aromatase binding | + | 0.6374 | 63.74% |
| PPAR gamma | - | 0.7749 | 77.49% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.09% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.18% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.71% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.60% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.27% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.81% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11586720 |
| LOTUS | LTS0109017 |
| wikiData | Q105252233 |