Methyl 2,4,5-tetradecatrienoate
| Internal ID | 74deec8e-5238-458b-9e16-c2412e2f441c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | |
| SMILES (Canonical) | CCCCCCCCC=C=CC=CC(=O)OC |
| SMILES (Isomeric) | CCCCCCCCC=C=CC=CC(=O)OC |
| InChI | InChI=1S/C15H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h10,12-14H,3-9H2,1-2H3 |
| InChI Key | JHJVZZKILRZRKO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8211 | 82.11% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.5944 | 59.44% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.8715 | 87.15% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6131 | 61.31% |
| P-glycoprotein inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein substrate | - | 0.7809 | 78.09% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.9844 | 98.44% |
| CYP2C9 inhibition | - | 0.9240 | 92.40% |
| CYP2C19 inhibition | - | 0.9401 | 94.01% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.5224 | 52.24% |
| CYP2C8 inhibition | - | 0.7234 | 72.34% |
| CYP inhibitory promiscuity | - | 0.8154 | 81.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6940 | 69.40% |
| Eye corrosion | + | 0.9290 | 92.90% |
| Eye irritation | + | 0.8282 | 82.82% |
| Skin irritation | + | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9906 | 99.06% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8316 | 83.16% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5590 | 55.90% |
| skin sensitisation | + | 0.9308 | 93.08% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.8526 | 85.26% |
| Estrogen receptor binding | - | 0.6436 | 64.36% |
| Androgen receptor binding | - | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.6757 | 67.57% |
| Glucocorticoid receptor binding | - | 0.6960 | 69.60% |
| Aromatase binding | - | 0.6678 | 66.78% |
| PPAR gamma | - | 0.5258 | 52.58% |
| Honey bee toxicity | - | 0.9721 | 97.21% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8719 | 87.19% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.74% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.20% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.73% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.52% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.73% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.32% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.69% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.38% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.10% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.06% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.07% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.49% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.04% | 100.00% |
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 | 53955549 |
| LOTUS | LTS0137981 |
| wikiData | Q105128021 |