3-(4-Methylphenyl)butyl 2-hydroxy-2-methylpropanoate
| Internal ID | f8afc503-0c5f-4717-821d-9c9dc95b13e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 3-(4-methylphenyl)butyl 2-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-11-5-7-13(8-6-11)12(2)9-10-18-14(16)15(3,4)17/h5-8,12,17H,9-10H2,1-4H3 |
| InChI Key | YZUKJJBWZXYQRZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.8939 | 89.39% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8914 | 89.14% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5592 | 55.92% |
| P-glycoprotein inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein substrate | - | 0.9257 | 92.57% |
| CYP3A4 substrate | - | 0.6019 | 60.19% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7979 | 79.79% |
| CYP3A4 inhibition | - | 0.8543 | 85.43% |
| CYP2C9 inhibition | + | 0.5398 | 53.98% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.6327 | 63.27% |
| CYP2C8 inhibition | - | 0.9551 | 95.51% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7323 | 73.23% |
| Carcinogenicity (trinary) | Non-required | 0.5202 | 52.02% |
| Eye corrosion | - | 0.9363 | 93.63% |
| Eye irritation | - | 0.6896 | 68.96% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3998 | 39.98% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6660 | 66.60% |
| skin sensitisation | + | 0.7159 | 71.59% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5197 | 51.97% |
| Acute Oral Toxicity (c) | III | 0.7705 | 77.05% |
| Estrogen receptor binding | + | 0.5557 | 55.57% |
| Androgen receptor binding | - | 0.6201 | 62.01% |
| Thyroid receptor binding | - | 0.5395 | 53.95% |
| Glucocorticoid receptor binding | - | 0.7539 | 75.39% |
| Aromatase binding | - | 0.5536 | 55.36% |
| PPAR gamma | - | 0.8729 | 87.29% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8851 | 88.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.92% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.77% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.24% | 93.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.95% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.24% | 93.31% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.18% | 94.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.86% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.66% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.69% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.38% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 123401485 |
| LOTUS | LTS0230460 |
| wikiData | Q104202227 |