4-(3-Methyl-2-butenyl) oxy 1-phenyl acetic acid
| Internal ID | a2be3d5e-2015-4093-b7b6-da7a4c7debae |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 2-[4-(3-methylbut-2-enoxy)phenyl]acetic acid |
| SMILES (Canonical) | CC(=CCOC1=CC=C(C=C1)CC(=O)O)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=C(C=C1)CC(=O)O)C |
| InChI | InChI=1S/C13H16O3/c1-10(2)7-8-16-12-5-3-11(4-6-12)9-13(14)15/h3-7H,8-9H2,1-2H3,(H,14,15) |
| InChI Key | YFTIKQOPFVOWHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.26 g/mol |
| Exact Mass | 220.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 4-(3-methyl-2-butenyl) oxy 1-phenyl acetic acid |
| 2-(4-(3-methylbut-2-enoxy)phenyl)acetic acid |
| 2-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)acetate |
| 2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}acetate |
| RefChem:97163 |
| SCHEMBL31590280 |
| CHEBI:213889 |
| AKOS000210833 |
| 4-(3-methyl-2- butenyl) oxy 1-phenyl acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8817 | 88.17% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9239 | 92.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6608 | 66.08% |
| P-glycoprotein inhibitior | - | 0.9603 | 96.03% |
| P-glycoprotein substrate | - | 0.9657 | 96.57% |
| CYP3A4 substrate | - | 0.6035 | 60.35% |
| CYP2C9 substrate | + | 0.5427 | 54.27% |
| CYP2D6 substrate | - | 0.8319 | 83.19% |
| CYP3A4 inhibition | - | 0.9148 | 91.48% |
| CYP2C9 inhibition | - | 0.9113 | 91.13% |
| CYP2C19 inhibition | - | 0.7220 | 72.20% |
| CYP2D6 inhibition | - | 0.8300 | 83.00% |
| CYP1A2 inhibition | - | 0.5747 | 57.47% |
| CYP2C8 inhibition | - | 0.7760 | 77.60% |
| CYP inhibitory promiscuity | - | 0.7645 | 76.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6886 | 68.86% |
| Carcinogenicity (trinary) | Non-required | 0.7370 | 73.70% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | + | 0.8549 | 85.49% |
| Skin irritation | - | 0.6191 | 61.91% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6197 | 61.97% |
| Micronuclear | - | 0.7649 | 76.49% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | + | 0.7084 | 70.84% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7066 | 70.66% |
| Acute Oral Toxicity (c) | III | 0.7076 | 70.76% |
| Estrogen receptor binding | + | 0.5948 | 59.48% |
| Androgen receptor binding | - | 0.5150 | 51.50% |
| Thyroid receptor binding | - | 0.5699 | 56.99% |
| Glucocorticoid receptor binding | - | 0.7628 | 76.28% |
| Aromatase binding | + | 0.6112 | 61.12% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.9350 | 93.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 | 95.06% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.49% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.02% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.54% | 94.62% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 88.46% | 88.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.85% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.43% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.50% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 28398412 |
| LOTUS | LTS0042554 |
| wikiData | Q104201654 |