1-(5-Oxooxolan-2-yl)ethyl 2-phenylacetate
| Internal ID | 25b6c478-ebf5-40e7-b7ff-ebac0e093709 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 1-(5-oxooxolan-2-yl)ethyl 2-phenylacetate |
| SMILES (Canonical) | CC(C1CCC(=O)O1)OC(=O)CC2=CC=CC=C2 |
| SMILES (Isomeric) | CC(C1CCC(=O)O1)OC(=O)CC2=CC=CC=C2 |
| InChI | InChI=1S/C14H16O4/c1-10(12-7-8-13(15)18-12)17-14(16)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3 |
| InChI Key | KSRUIGADACUQJD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.7719 | 77.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8266 | 82.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6842 | 68.42% |
| P-glycoprotein inhibitior | - | 0.8989 | 89.89% |
| P-glycoprotein substrate | - | 0.8723 | 87.23% |
| CYP3A4 substrate | - | 0.5194 | 51.94% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.8318 | 83.18% |
| CYP2C19 inhibition | - | 0.5428 | 54.28% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.5800 | 58.00% |
| CYP2C8 inhibition | - | 0.8560 | 85.60% |
| CYP inhibitory promiscuity | - | 0.7400 | 74.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5785 | 57.85% |
| Eye corrosion | - | 0.8670 | 86.70% |
| Eye irritation | - | 0.5894 | 58.94% |
| Skin irritation | - | 0.6047 | 60.47% |
| Skin corrosion | - | 0.8689 | 86.89% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4840 | 48.40% |
| Micronuclear | - | 0.8641 | 86.41% |
| Hepatotoxicity | + | 0.5268 | 52.68% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | + | 0.6579 | 65.79% |
| Androgen receptor binding | - | 0.7524 | 75.24% |
| Thyroid receptor binding | - | 0.8728 | 87.28% |
| Glucocorticoid receptor binding | - | 0.7105 | 71.05% |
| Aromatase binding | - | 0.7450 | 74.50% |
| PPAR gamma | - | 0.6571 | 65.71% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7904 | 79.04% |
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 | 97.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.89% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.75% | 90.65% |
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 | 91254429 |
| LOTUS | LTS0248925 |
| wikiData | Q104170577 |