3-Isopentyl-4-hydroxy phenylacetic acid methyl ester
| Internal ID | 0a6daea0-933d-4bc3-b474-8a667020faa2 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | methyl 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acetate |
| SMILES (Canonical) | CC(=CCC1=C(C=CC(=C1)CC(=O)OC)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC(=C1)CC(=O)OC)O)C |
| InChI | InChI=1S/C14H18O3/c1-10(2)4-6-12-8-11(5-7-13(12)15)9-14(16)17-3/h4-5,7-8,15H,6,9H2,1-3H3 |
| InChI Key | RTXQUMJZISQWEA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7901 | 79.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9230 | 92.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6181 | 61.81% |
| P-glycoprotein inhibitior | - | 0.9570 | 95.70% |
| P-glycoprotein substrate | - | 0.8875 | 88.75% |
| CYP3A4 substrate | - | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.7234 | 72.34% |
| CYP2C19 inhibition | + | 0.5120 | 51.20% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.7134 | 71.34% |
| CYP2C8 inhibition | - | 0.7889 | 78.89% |
| CYP inhibitory promiscuity | - | 0.6134 | 61.34% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7008 | 70.08% |
| Carcinogenicity (trinary) | Non-required | 0.7374 | 73.74% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | + | 0.9368 | 93.68% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6800 | 68.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5651 | 56.51% |
| skin sensitisation | - | 0.5857 | 58.57% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5785 | 57.85% |
| Acute Oral Toxicity (c) | III | 0.7284 | 72.84% |
| Estrogen receptor binding | + | 0.7458 | 74.58% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | - | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.7040 | 70.40% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6343 | 63.43% |
| Honey bee toxicity | - | 0.8907 | 89.07% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 98.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.37% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.80% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.18% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.65% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.60% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.21% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.60% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.72% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684279 |
| LOTUS | LTS0084495 |
| wikiData | Q105245480 |