(9E,12Z)-9,12-Tetradecadien-1-ol acetate
| Internal ID | 21b159ea-f5d0-4cd1-bd0c-a0e00f7c6a6b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(9E,12Z)-tetradeca-9,12-dienyl] acetate |
| SMILES (Canonical) | CC=CCC=CCCCCCCCCOC(=O)C |
| SMILES (Isomeric) | C/C=C\C/C=C/CCCCCCCCOC(=O)C |
| InChI | InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3-,7-6+ |
| InChI Key | ZZGJZGSVLNSDPG-WWVFNRLHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H28O2 |
| Molecular Weight | 252.39 g/mol |
| Exact Mass | 252.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| 9,12-Tetradecadien-1-ol, acetate, (9E,12Z)- |
| 9Z,12E-Tetradecadienyl acetate |
| 7Q008ABC8A |
| DTXSID6035285 |
| (9Z,?12E)?-?Tetradecadien-?1-?yl acetate |
| (9E,12Z)-tetradeca-9,12-dien-1-yl acetate |
| (E,Z)-Tetradeca-9,12-dienyl acetate |
| (9E,12Z)-9,12-Tetradecadien-1-ol acetate |
| Prodenialure B |
| Litlure B |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7765 | 77.65% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5916 | 59.16% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.7367 | 73.67% |
| OATP1B3 inhibitior | + | 0.9127 | 91.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7220 | 72.20% |
| P-glycoprotein inhibitior | - | 0.8571 | 85.71% |
| P-glycoprotein substrate | - | 0.9502 | 95.02% |
| CYP3A4 substrate | - | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9556 | 95.56% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.9641 | 96.41% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.6163 | 61.63% |
| CYP2C8 inhibition | - | 0.8755 | 87.55% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7205 | 72.05% |
| Eye corrosion | + | 0.9746 | 97.46% |
| Eye irritation | + | 0.7062 | 70.62% |
| Skin irritation | + | 0.6414 | 64.14% |
| Skin corrosion | - | 0.9975 | 99.75% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7160 | 71.60% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8004 | 80.04% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9730 | 97.30% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5137 | 51.37% |
| Acute Oral Toxicity (c) | III | 0.8854 | 88.54% |
| Estrogen receptor binding | - | 0.8682 | 86.82% |
| Androgen receptor binding | - | 0.7422 | 74.22% |
| Thyroid receptor binding | + | 0.5515 | 55.15% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | - | 0.7168 | 71.68% |
| PPAR gamma | + | 0.8707 | 87.07% |
| Honey bee toxicity | - | 0.9472 | 94.72% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5924 | 59.24% |
| Fish aquatic toxicity | + | 0.9228 | 92.28% |
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 | 96.71% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 92.15% | 90.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.79% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.45% | 97.21% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.83% | 94.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.02% | 96.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.12% | 92.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.90% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.39% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
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 | 6436633 |
| LOTUS | LTS0132607 |
| wikiData | Q27268698 |