(2E)-deca-2,4,7-trienoic acid
| Internal ID | 1c54532b-c05d-45e2-843b-352394cbf60f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E)-deca-2,4,7-trienoic acid |
| SMILES (Canonical) | CCC=CCC=CC=CC(=O)O |
| SMILES (Isomeric) | CCC=CCC=C/C=C/C(=O)O |
| InChI | InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h3-4,6-9H,2,5H2,1H3,(H,11,12)/b4-3?,7-6?,9-8+ |
| InChI Key | VNIDZLOWFDROIW-HFENMGLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O2 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8973 | 89.73% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.5300 | 53.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8409 | 84.09% |
| P-glycoprotein inhibitior | - | 0.9912 | 99.12% |
| P-glycoprotein substrate | - | 0.9607 | 96.07% |
| CYP3A4 substrate | - | 0.6942 | 69.42% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.9639 | 96.39% |
| CYP2C9 inhibition | - | 0.9010 | 90.10% |
| CYP2C19 inhibition | - | 0.9647 | 96.47% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.8106 | 81.06% |
| CYP2C8 inhibition | - | 0.9395 | 93.95% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6265 | 62.65% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | + | 0.9855 | 98.55% |
| Eye irritation | + | 0.9484 | 94.84% |
| Skin irritation | + | 0.9072 | 90.72% |
| Skin corrosion | + | 0.8493 | 84.93% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7447 | 74.47% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8201 | 82.01% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7004 | 70.04% |
| Acute Oral Toxicity (c) | III | 0.9062 | 90.62% |
| Estrogen receptor binding | - | 0.8315 | 83.15% |
| Androgen receptor binding | - | 0.8297 | 82.97% |
| Thyroid receptor binding | - | 0.7264 | 72.64% |
| Glucocorticoid receptor binding | - | 0.6667 | 66.67% |
| Aromatase binding | - | 0.7529 | 75.29% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.9841 | 98.41% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8706 | 87.06% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.11% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.29% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 89455937 |
| LOTUS | LTS0012845 |
| wikiData | Q105289629 |