Westerdijkin A
| Internal ID | e8b9ab7a-a2ee-49f1-b212-f52a4f533781 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | methyl 2-[4-(2-hydroxy-3-methylbut-3-enoxy)phenyl]acetate |
| SMILES (Canonical) | CC(=C)C(COC1=CC=C(C=C1)CC(=O)OC)O |
| SMILES (Isomeric) | CC(=C)C(COC1=CC=C(C=C1)CC(=O)OC)O |
| InChI | InChI=1S/C14H18O4/c1-10(2)13(15)9-18-12-6-4-11(5-7-12)8-14(16)17-3/h4-7,13,15H,1,8-9H2,2-3H3 |
| InChI Key | PYYHOQKLLMMOGK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| CHEBI:192355 |
| methyl {4-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]phenyl}acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6707 | 67.07% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8519 | 85.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein inhibitior | - | 0.9358 | 93.58% |
| P-glycoprotein substrate | - | 0.8476 | 84.76% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.7370 | 73.70% |
| CYP2C9 inhibition | - | 0.9214 | 92.14% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.8399 | 83.99% |
| CYP inhibitory promiscuity | - | 0.8856 | 88.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7469 | 74.69% |
| Carcinogenicity (trinary) | Non-required | 0.8022 | 80.22% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.6278 | 62.78% |
| Skin irritation | - | 0.6658 | 66.58% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5464 | 54.64% |
| Micronuclear | - | 0.6375 | 63.75% |
| Hepatotoxicity | - | 0.5151 | 51.51% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6602 | 66.02% |
| Acute Oral Toxicity (c) | III | 0.4863 | 48.63% |
| Estrogen receptor binding | + | 0.5619 | 56.19% |
| Androgen receptor binding | - | 0.6312 | 63.12% |
| Thyroid receptor binding | - | 0.4915 | 49.15% |
| Glucocorticoid receptor binding | - | 0.6195 | 61.95% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | - | 0.4905 | 49.05% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 | 97.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.35% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.13% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.41% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.07% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.31% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.89% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.63% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.96% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.29% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.21% | 94.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.37% | 92.51% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.80% | 92.29% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.42% | 93.81% |
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 | 139587867 |
| LOTUS | LTS0114686 |
| wikiData | Q104195580 |