Dec-2-en-4,6,8-triynyl 2-methylbut-2-enoate
| Internal ID | 3addfd0d-2c31-48ea-b11a-ec3829109908 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | dec-2-en-4,6,8-triynyl 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O2/c1-4-6-7-8-9-10-11-12-13-17-15(16)14(3)5-2/h5,11-12H,13H2,1-3H3 |
| InChI Key | ZOCLVVWLAHFVBF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O2 |
| Molecular Weight | 226.27 g/mol |
| Exact Mass | 226.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5232 | 52.32% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6416 | 64.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8685 | 86.85% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6070 | 60.70% |
| P-glycoprotein inhibitior | - | 0.9374 | 93.74% |
| P-glycoprotein substrate | - | 0.9322 | 93.22% |
| CYP3A4 substrate | + | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | - | 0.8944 | 89.44% |
| CYP2C9 inhibition | - | 0.9031 | 90.31% |
| CYP2C19 inhibition | - | 0.8985 | 89.85% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7920 | 79.20% |
| CYP2C8 inhibition | - | 0.9272 | 92.72% |
| CYP inhibitory promiscuity | - | 0.5180 | 51.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5657 | 56.57% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | + | 0.8658 | 86.58% |
| Eye irritation | - | 0.8673 | 86.73% |
| Skin irritation | + | 0.8124 | 81.24% |
| Skin corrosion | - | 0.7906 | 79.06% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8941 | 89.41% |
| Hepatotoxicity | + | 0.6703 | 67.03% |
| skin sensitisation | + | 0.7146 | 71.46% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | III | 0.8168 | 81.68% |
| Estrogen receptor binding | - | 0.7919 | 79.19% |
| Androgen receptor binding | - | 0.7454 | 74.54% |
| Thyroid receptor binding | + | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | - | 0.5372 | 53.72% |
| Aromatase binding | + | 0.6246 | 62.46% |
| PPAR gamma | - | 0.6774 | 67.74% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.8718 | 87.18% |
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 | 94.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.60% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.42% | 91.11% |
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 | 163096630 |
| LOTUS | LTS0197004 |
| wikiData | Q105380362 |