Ethyl tricosa-6,8-dien-4,19-diynoate
| Internal ID | 4feb4037-daa0-4a97-b9b4-a915023f8f2d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | ethyl tricosa-6,8-dien-4,19-diynoate |
| SMILES (Canonical) | CCCC#CCCCCCCCCCC=CC=CC#CCCC(=O)OCC |
| SMILES (Isomeric) | CCCC#CCCCCCCCCCC=CC=CC#CCCC(=O)OCC |
| InChI | InChI=1S/C25H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-4-2/h17-20H,3-5,8-16,23-24H2,1-2H3 |
| InChI Key | SKWPMUSILJABEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O2 |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5196 | 51.96% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.4933 | 49.33% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7109 | 71.09% |
| P-glycoprotein inhibitior | - | 0.5172 | 51.72% |
| P-glycoprotein substrate | - | 0.8653 | 86.53% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8745 | 87.45% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | + | 0.5623 | 56.23% |
| CYP2C8 inhibition | - | 0.6603 | 66.03% |
| CYP inhibitory promiscuity | - | 0.6204 | 62.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | + | 0.9193 | 91.93% |
| Eye irritation | - | 0.7194 | 71.94% |
| Skin irritation | - | 0.5576 | 55.76% |
| Skin corrosion | - | 0.9895 | 98.95% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7452 | 74.52% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6013 | 60.13% |
| skin sensitisation | + | 0.8848 | 88.48% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5867 | 58.67% |
| Acute Oral Toxicity (c) | III | 0.7125 | 71.25% |
| Estrogen receptor binding | + | 0.6862 | 68.62% |
| Androgen receptor binding | - | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.6274 | 62.74% |
| Glucocorticoid receptor binding | - | 0.5408 | 54.08% |
| Aromatase binding | - | 0.6178 | 61.78% |
| PPAR gamma | - | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.8556 | 85.56% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 97.57% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.67% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.04% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.04% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.38% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.09% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.94% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.59% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.15% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.10% | 94.33% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.09% | 86.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.88% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.58% | 96.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.09% | 89.34% |
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 | 162911294 |
| LOTUS | LTS0011114 |
| wikiData | Q105255077 |