5-Acetyloxytetradec-6-en-8,10,12-triynyl acetate
| Internal ID | 840a2387-fe1d-4aa9-ae0d-8587ee2e7756 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 5-acetyloxytetradec-6-en-8,10,12-triynyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-13-18(22-17(3)20)14-11-12-15-21-16(2)19/h10,13,18H,11-12,14-15H2,1-3H3 |
| InChI Key | CMCNGTPCRZUCOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9669 | 96.69% |
| Caco-2 | + | 0.5931 | 59.31% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8605 | 86.05% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein inhibitior | - | 0.7748 | 77.48% |
| P-glycoprotein substrate | - | 0.8037 | 80.37% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.5186 | 51.86% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.8890 | 88.90% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.7784 | 77.84% |
| CYP2C8 inhibition | - | 0.8458 | 84.58% |
| CYP inhibitory promiscuity | - | 0.7031 | 70.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6423 | 64.23% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.5816 | 58.16% |
| Eye irritation | - | 0.9581 | 95.81% |
| Skin irritation | - | 0.5536 | 55.36% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3688 | 36.88% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5836 | 58.36% |
| skin sensitisation | - | 0.5963 | 59.63% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.8281 | 82.81% |
| Acute Oral Toxicity (c) | III | 0.8719 | 87.19% |
| Estrogen receptor binding | + | 0.5455 | 54.55% |
| Androgen receptor binding | - | 0.6243 | 62.43% |
| Thyroid receptor binding | + | 0.6550 | 65.50% |
| Glucocorticoid receptor binding | + | 0.6920 | 69.20% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | - | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9270 | 92.70% |
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 | 96.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.67% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.28% | 97.21% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.94% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.46% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.66% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.54% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163047186 |
| LOTUS | LTS0245043 |
| wikiData | Q104964317 |