4-Pentenyl acetate
| Internal ID | 21dc2a62-9963-4d76-8bb8-3c2b242f4d8f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | pent-4-enyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3 |
| InChI Key | LVHDNIMNOMRZMF-UHFFFAOYSA-N |
| Popularity | 23 references in papers |
| Molecular Formula | C7H12O2 |
| Molecular Weight | 128.17 g/mol |
| Exact Mass | 128.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 4-Penten-1-yl acetate |
| 1576-85-8 |
| 4-Penten-1-ol, 1-acetate |
| 5-Acetoxy-1-pentene |
| UNII-V4SIF0MABV |
| V4SIF0MABV |
| 4-Penten-1-ol acetate |
| CH3C(O)O(CH2)3CH=CH2 |
| Acetic Acid 4-Pentenyl Ester |
| EINECS 216-413-6 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.6887 | 68.87% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5495 | 54.95% |
| OATP2B1 inhibitior | - | 0.8475 | 84.75% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9009 | 90.09% |
| P-glycoprotein inhibitior | - | 0.9871 | 98.71% |
| P-glycoprotein substrate | - | 0.9848 | 98.48% |
| CYP3A4 substrate | - | 0.5537 | 55.37% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.9215 | 92.15% |
| CYP2C9 inhibition | - | 0.9460 | 94.60% |
| CYP2C19 inhibition | - | 0.9079 | 90.79% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.5947 | 59.47% |
| CYP2C8 inhibition | - | 0.9612 | 96.12% |
| CYP inhibitory promiscuity | - | 0.8734 | 87.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | + | 0.9890 | 98.90% |
| Eye irritation | + | 0.9865 | 98.65% |
| Skin irritation | + | 0.9274 | 92.74% |
| Skin corrosion | - | 0.8929 | 89.29% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6581 | 65.81% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.7662 | 76.62% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.8745 | 87.45% |
| Acute Oral Toxicity (c) | III | 0.6929 | 69.29% |
| Estrogen receptor binding | - | 0.9119 | 91.19% |
| Androgen receptor binding | - | 0.8870 | 88.70% |
| Thyroid receptor binding | - | 0.9372 | 93.72% |
| Glucocorticoid receptor binding | - | 0.7902 | 79.02% |
| Aromatase binding | - | 0.8456 | 84.56% |
| PPAR gamma | - | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7889 | 78.89% |
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 | 92.66% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.34% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.96% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.74% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.62% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.18% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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