Dodeca-2,4,10-trien-6,8-diynyl acetate
| Internal ID | 2560bcb2-9a17-4ec3-a621-d79fea803e53 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | dodeca-2,4,10-trien-6,8-diynyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4,9-12H,13H2,1-2H3 |
| InChI Key | LAKKNPPGGUDBTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O2 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5420 | 54.20% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6851 | 68.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5671 | 56.71% |
| P-glycoprotein inhibitior | - | 0.9605 | 96.05% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.5230 | 52.30% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.9436 | 94.36% |
| CYP2C9 inhibition | - | 0.9254 | 92.54% |
| CYP2C19 inhibition | - | 0.9252 | 92.52% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.6439 | 64.39% |
| CYP2C8 inhibition | - | 0.9063 | 90.63% |
| CYP inhibitory promiscuity | - | 0.7730 | 77.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5657 | 56.57% |
| Carcinogenicity (trinary) | Non-required | 0.6873 | 68.73% |
| Eye corrosion | + | 0.9746 | 97.46% |
| Eye irritation | - | 0.7475 | 74.75% |
| Skin irritation | + | 0.9364 | 93.64% |
| Skin corrosion | - | 0.5066 | 50.66% |
| Ames mutagenesis | + | 0.5863 | 58.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5324 | 53.24% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | + | 0.7079 | 70.79% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.8306 | 83.06% |
| Acute Oral Toxicity (c) | III | 0.6533 | 65.33% |
| Estrogen receptor binding | + | 0.5473 | 54.73% |
| Androgen receptor binding | - | 0.6676 | 66.76% |
| Thyroid receptor binding | - | 0.6035 | 60.35% |
| Glucocorticoid receptor binding | + | 0.5722 | 57.22% |
| Aromatase binding | + | 0.6222 | 62.22% |
| PPAR gamma | - | 0.5439 | 54.39% |
| Honey bee toxicity | - | 0.8363 | 83.63% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.8902 | 89.02% |
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 | 94.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.17% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.70% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.67% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.35% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894440 |
| LOTUS | LTS0164774 |
| wikiData | Q105148711 |