3-Methoxy-2-methyl-3-oxopropyl benzoate
| Internal ID | e0cf5289-1c40-47fe-9806-4467f572e1b6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (3-methoxy-2-methyl-3-oxopropyl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-9(11(13)15-2)8-16-12(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChI Key | WNADMYJZFVSGLU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 77630-47-8 |
| DTXSID00346632 |
| RefChem:280350 |
| DTXCID30297704 |
| Propanoic acid, 3-(benzoyloxy)-2-methyl-, methyl ester |
| WNADMYJZFVSGLU-UHFFFAOYSA-N |
| 3-Methoxy-2-methyl-3-oxopropyl benzoate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.8873 | 88.73% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8138 | 81.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8353 | 83.53% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.8987 | 89.87% |
| CYP3A4 substrate | - | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.9349 | 93.49% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.8544 | 85.44% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | - | 0.7701 | 77.01% |
| CYP2C8 inhibition | - | 0.8599 | 85.99% |
| CYP inhibitory promiscuity | - | 0.8073 | 80.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5625 | 56.25% |
| Carcinogenicity (trinary) | Non-required | 0.6633 | 66.33% |
| Eye corrosion | - | 0.6946 | 69.46% |
| Eye irritation | + | 0.5281 | 52.81% |
| Skin irritation | - | 0.8001 | 80.01% |
| Skin corrosion | - | 0.9850 | 98.50% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7599 | 75.99% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5617 | 56.17% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6495 | 64.95% |
| Acute Oral Toxicity (c) | III | 0.7543 | 75.43% |
| Estrogen receptor binding | - | 0.4812 | 48.12% |
| Androgen receptor binding | + | 0.5589 | 55.89% |
| Thyroid receptor binding | - | 0.9044 | 90.44% |
| Glucocorticoid receptor binding | - | 0.9086 | 90.86% |
| Aromatase binding | - | 0.6301 | 63.01% |
| PPAR gamma | - | 0.8859 | 88.59% |
| Honey bee toxicity | - | 0.9765 | 97.65% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.56% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.03% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.93% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.54% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.96% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.92% | 94.73% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.70% | 98.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.56% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 613691 |
| LOTUS | LTS0043634 |
| wikiData | Q82119775 |