(2E,4Z)-Deca-2,4-dienyl isovalerate
| Internal ID | b2f5ff79-ef27-450e-b867-e5825ea08582 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(2E,4Z)-deca-2,4-dienyl] 3-methylbutanoate |
| SMILES (Canonical) | CCCCCC=CC=CCOC(=O)CC(C)C |
| SMILES (Isomeric) | CCCCC/C=C\C=C\COC(=O)CC(C)C |
| InChI | InChI=1S/C15H26O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3/b9-8-,11-10+ |
| InChI Key | BFONWEJKMSLMCY-QNRZBPGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| EINECS 260-346-5 |
| 56699-32-2 |
| Butanoic acid, 3-methyl-, 2,4-decadienyl ester, (E,Z)- |
| DTXSID701261929 |
| (2E,4Z)-2,4-Decadien-1-yl 3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9224 | 92.24% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4575 | 45.75% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8233 | 82.33% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5140 | 51.40% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.9066 | 90.66% |
| CYP3A4 substrate | - | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.9495 | 94.95% |
| CYP2C9 inhibition | - | 0.9200 | 92.00% |
| CYP2C19 inhibition | - | 0.8993 | 89.93% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.5552 | 55.52% |
| CYP2C8 inhibition | - | 0.8861 | 88.61% |
| CYP inhibitory promiscuity | - | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5307 | 53.07% |
| Eye corrosion | + | 0.9202 | 92.02% |
| Eye irritation | + | 0.9020 | 90.20% |
| Skin irritation | + | 0.7047 | 70.47% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6786 | 67.86% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8390 | 83.90% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5133 | 51.33% |
| Acute Oral Toxicity (c) | III | 0.9425 | 94.25% |
| Estrogen receptor binding | - | 0.6459 | 64.59% |
| Androgen receptor binding | - | 0.6463 | 64.63% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6678 | 66.78% |
| Aromatase binding | - | 0.5212 | 52.12% |
| PPAR gamma | - | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6253 | 62.53% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 | 95.83% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.10% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.74% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.72% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.12% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.86% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.79% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.37% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.80% | 92.86% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.14% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.80% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.04% | 90.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.89% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.39% | 98.03% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.47% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.34% | 100.00% |
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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| PubChem | 6436644 |
| NPASS | NPC224291 |
| LOTUS | LTS0182144 |
| wikiData | Q104934608 |