[(3R)-non-1-en-3-yl] acetate
| Internal ID | f4ad1547-72d6-49c9-bb4d-9e11b89af75a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(3R)-non-1-en-3-yl] acetate |
| SMILES (Canonical) | CCCCCCC(C=C)OC(=O)C |
| SMILES (Isomeric) | CCCCCC[C@H](C=C)OC(=O)C |
| InChI | InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3/t11-/m0/s1 |
| InChI Key | PUWRLDPHAKKTKR-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20O2 |
| Molecular Weight | 184.27 g/mol |
| Exact Mass | 184.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3R)-non-1-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/3r-non-1-en-3-yl-acetate.jpg "2D Structure of [(3R)-non-1-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.8581 | 85.81% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.6515 | 65.15% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.8870 | 88.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9253 | 92.53% |
| P-glycoprotein inhibitior | - | 0.9750 | 97.50% |
| P-glycoprotein substrate | - | 0.9050 | 90.50% |
| CYP3A4 substrate | - | 0.5449 | 54.49% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8708 | 87.08% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | + | 0.6281 | 62.81% |
| CYP2C8 inhibition | - | 0.9016 | 90.16% |
| CYP inhibitory promiscuity | - | 0.7669 | 76.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6605 | 66.05% |
| Eye corrosion | + | 0.9301 | 93.01% |
| Eye irritation | + | 0.8093 | 80.93% |
| Skin irritation | + | 0.5869 | 58.69% |
| Skin corrosion | - | 0.9909 | 99.09% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6146 | 61.46% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9360 | 93.60% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9880 | 98.80% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.8541 | 85.41% |
| Estrogen receptor binding | - | 0.8741 | 87.41% |
| Androgen receptor binding | - | 0.8161 | 81.61% |
| Thyroid receptor binding | - | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | - | 0.6987 | 69.87% |
| Aromatase binding | - | 0.8267 | 82.67% |
| PPAR gamma | - | 0.8637 | 86.37% |
| Honey bee toxicity | - | 0.9217 | 92.17% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7659 | 76.59% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 96.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.89% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.36% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.79% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.65% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.51% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.10% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.52% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.36% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.75% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.57% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.42% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.11% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.78% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 81.51% | 89.76% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.68% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92281382 |
| NPASS | NPC284827 |
| LOTUS | LTS0238521 |
| wikiData | Q105215329 |