Methyl 10-(2-methylpropanoyloxy)deca-2,8-dien-4,6-diynoate
| Internal ID | 1f73061a-4624-4bf4-ad8c-53a6b7eda304 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | methyl 10-(2-methylpropanoyloxy)deca-2,8-dien-4,6-diynoate |
| SMILES (Canonical) | CC(C)C(=O)OCC=CC#CC#CC=CC(=O)OC |
| SMILES (Isomeric) | CC(C)C(=O)OCC=CC#CC#CC=CC(=O)OC |
| InChI | InChI=1S/C15H16O4/c1-13(2)15(17)19-12-10-8-6-4-5-7-9-11-14(16)18-3/h8-11,13H,12H2,1-3H3 |
| InChI Key | ARJHCOWIKBCCDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.6805 | 68.05% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7903 | 79.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5966 | 59.66% |
| P-glycoprotein inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein substrate | - | 0.8824 | 88.24% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | - | 0.7898 | 78.98% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.9106 | 91.06% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.9101 | 91.01% |
| CYP2C8 inhibition | - | 0.9053 | 90.53% |
| CYP inhibitory promiscuity | - | 0.8072 | 80.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5009 | 50.09% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | + | 0.6957 | 69.57% |
| Eye irritation | - | 0.7867 | 78.67% |
| Skin irritation | - | 0.5185 | 51.85% |
| Skin corrosion | - | 0.7622 | 76.22% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5413 | 54.13% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5638 | 56.38% |
| skin sensitisation | + | 0.7299 | 72.99% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7220 | 72.20% |
| Acute Oral Toxicity (c) | III | 0.5303 | 53.03% |
| Estrogen receptor binding | - | 0.5208 | 52.08% |
| Androgen receptor binding | - | 0.5407 | 54.07% |
| Thyroid receptor binding | - | 0.5087 | 50.87% |
| Glucocorticoid receptor binding | - | 0.5286 | 52.86% |
| Aromatase binding | + | 0.5476 | 54.76% |
| PPAR gamma | - | 0.5475 | 54.75% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9144 | 91.44% |
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 | 94.98% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.58% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.00% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.31% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.10% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.96% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.95% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.81% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.95% | 91.07% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.02% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163045240 |
| LOTUS | LTS0252370 |
| wikiData | Q105032699 |