Methyl 4-methoxy-3-(3'-hydroxy-2'-methyl)propionyloxy-benzoate
| Internal ID | e924d09a-883f-45a6-a182-17e8599ff85b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 3-(3-hydroxy-2-methylpropanoyl)oxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O6/c1-8(7-14)12(15)19-11-6-9(13(16)18-3)4-5-10(11)17-2/h4-6,8,14H,7H2,1-3H3 |
| InChI Key | ANBDFYOACQUMSL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O6 |
| Molecular Weight | 268.26 g/mol |
| Exact Mass | 268.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.7814 | 78.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8538 | 85.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6423 | 64.23% |
| P-glycoprotein inhibitior | - | 0.9313 | 93.13% |
| P-glycoprotein substrate | - | 0.7247 | 72.47% |
| CYP3A4 substrate | - | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.8536 | 85.36% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.9119 | 91.19% |
| CYP2D6 inhibition | - | 0.9341 | 93.41% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | + | 0.4697 | 46.97% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6617 | 66.17% |
| Carcinogenicity (trinary) | Non-required | 0.7142 | 71.42% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | - | 0.6092 | 60.92% |
| Skin irritation | - | 0.8046 | 80.46% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5539 | 55.39% |
| Micronuclear | - | 0.6438 | 64.38% |
| Hepatotoxicity | - | 0.6019 | 60.19% |
| skin sensitisation | - | 0.6663 | 66.63% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6392 | 63.92% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6580 | 65.80% |
| Acute Oral Toxicity (c) | III | 0.5675 | 56.75% |
| Estrogen receptor binding | + | 0.5283 | 52.83% |
| Androgen receptor binding | - | 0.6377 | 63.77% |
| Thyroid receptor binding | - | 0.7439 | 74.39% |
| Glucocorticoid receptor binding | - | 0.5907 | 59.07% |
| Aromatase binding | - | 0.5839 | 58.39% |
| PPAR gamma | - | 0.5820 | 58.20% |
| Honey bee toxicity | - | 0.9316 | 93.16% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7266 | 72.66% |
| Fish aquatic toxicity | + | 0.9269 | 92.69% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.82% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.92% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.25% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.64% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.27% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.93% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.92% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.15% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.85% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.23% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53343358 |
| LOTUS | LTS0000361 |
| wikiData | Q77478985 |