Oleyl acetate
| Internal ID | 365e2a12-25ca-4d77-843f-b3365e284932 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(Z)-octadec-9-enyl] acetate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCCOC(=O)C |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCCCCCCCOC(=O)C |
| InChI | InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h10-11H,3-9,12-19H2,1-2H3/b11-10- |
| InChI Key | GYGAZRPDUOHMAF-KHPPLWFESA-N |
| Popularity | 66 references in papers |
| Molecular Formula | C20H38O2 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| 693-80-1 |
| Acetic Acid Oleyl Ester |
| [(Z)-octadec-9-enyl] acetate |
| 9Z-Octadecenyl acetate |
| 9-Octadecen-1-ol, acetate, (Z)- |
| Acetic acid, 9-octadecenyl ester |
| 9-Octadecen-1-yl acetate |
| EU1ETP025C |
| (9Z)-9-Octadecenyl acetate |
| (Z)-octadec-9-en-1-yl acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7843 | 78.43% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7146 | 71.46% |
| P-glycoprotein inhibitior | - | 0.7174 | 71.74% |
| P-glycoprotein substrate | - | 0.9592 | 95.92% |
| CYP3A4 substrate | - | 0.5659 | 56.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.9404 | 94.04% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.5902 | 59.02% |
| CYP2C8 inhibition | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.7514 | 75.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6571 | 65.71% |
| Eye corrosion | + | 0.9617 | 96.17% |
| Eye irritation | + | 0.9595 | 95.95% |
| Skin irritation | + | 0.6057 | 60.57% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6487 | 64.87% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | + | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.9889 | 98.89% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6587 | 65.87% |
| Acute Oral Toxicity (c) | III | 0.8627 | 86.27% |
| Estrogen receptor binding | - | 0.7032 | 70.32% |
| Androgen receptor binding | - | 0.5691 | 56.91% |
| Thyroid receptor binding | - | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | - | 0.7381 | 73.81% |
| Aromatase binding | - | 0.8158 | 81.58% |
| PPAR gamma | + | 0.5493 | 54.93% |
| Honey bee toxicity | - | 0.9826 | 98.26% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8878 | 88.78% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.55% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.00% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.86% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.02% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 87.39% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.49% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.56% | 89.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.10% | 87.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.98% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.80% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.47% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.84% | 92.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.52% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.65% | 91.81% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.39% | 90.75% |
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 | 5363289 |
| LOTUS | LTS0182805 |
| wikiData | Q27277361 |