2,3-Dihydroxypropyl phenylacetate
| Internal ID | 681732ea-e30f-4381-9e52-1e8468f72f5a |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | 2,3-dihydroxypropyl 2-phenylacetate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)OCC(CO)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)OCC(CO)O |
| InChI | InChI=1S/C11H14O4/c12-7-10(13)8-15-11(14)6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2 |
| InChI Key | CANHRSQDYAGCEB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 516484-04-1 |
| 2,3-Dihydroxypropyl phenylacetate |
| glycerol phenylacetate |
| DTXSID40789423 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8576 | 85.76% |
| Caco-2 | + | 0.5520 | 55.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8782 | 87.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9483 | 94.83% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein inhibitior | - | 0.9902 | 99.02% |
| P-glycoprotein substrate | - | 0.9655 | 96.55% |
| CYP3A4 substrate | - | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8023 | 80.23% |
| CYP3A4 inhibition | - | 0.9038 | 90.38% |
| CYP2C9 inhibition | - | 0.9269 | 92.69% |
| CYP2C19 inhibition | - | 0.8775 | 87.75% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7802 | 78.02% |
| CYP2C8 inhibition | - | 0.9275 | 92.75% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | + | 0.8287 | 82.87% |
| Skin irritation | - | 0.7650 | 76.50% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7311 | 73.11% |
| Micronuclear | - | 0.8067 | 80.67% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.7486 | 74.86% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8455 | 84.55% |
| Acute Oral Toxicity (c) | III | 0.6132 | 61.32% |
| Estrogen receptor binding | - | 0.7589 | 75.89% |
| Androgen receptor binding | - | 0.9459 | 94.59% |
| Thyroid receptor binding | - | 0.8496 | 84.96% |
| Glucocorticoid receptor binding | - | 0.6110 | 61.10% |
| Aromatase binding | - | 0.7429 | 74.29% |
| PPAR gamma | - | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.9451 | 94.51% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.3837 | 38.37% |
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 | 94.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.20% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.20% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.03% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.87% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.51% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71366046 |
| LOTUS | LTS0168350 |
| wikiData | Q82756638 |