Methyl 10-acetyloxydeca-2,8-dien-4,6-diynoate
| Internal ID | 1dc5b90b-3682-4be1-b008-a166e40e2036 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | methyl 10-acetyloxydeca-2,8-dien-4,6-diynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O4/c1-12(14)17-11-9-7-5-3-4-6-8-10-13(15)16-2/h7-10H,11H2,1-2H3 |
| InChI Key | FREXECGTBMCACQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12O4 |
| Molecular Weight | 232.23 g/mol |
| Exact Mass | 232.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.5731 | 57.31% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6981 | 69.81% |
| P-glycoprotein inhibitior | - | 0.9054 | 90.54% |
| P-glycoprotein substrate | - | 0.9101 | 91.01% |
| CYP3A4 substrate | - | 0.5128 | 51.28% |
| CYP2C9 substrate | - | 0.7875 | 78.75% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.8851 | 88.51% |
| CYP2C9 inhibition | - | 0.8959 | 89.59% |
| CYP2C19 inhibition | - | 0.9117 | 91.17% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.8434 | 84.34% |
| CYP2C8 inhibition | - | 0.8978 | 89.78% |
| CYP inhibitory promiscuity | - | 0.8602 | 86.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5024 | 50.24% |
| Carcinogenicity (trinary) | Non-required | 0.7663 | 76.63% |
| Eye corrosion | + | 0.7145 | 71.45% |
| Eye irritation | - | 0.5813 | 58.13% |
| Skin irritation | + | 0.7465 | 74.65% |
| Skin corrosion | - | 0.5302 | 53.02% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5350 | 53.50% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5288 | 52.88% |
| skin sensitisation | + | 0.7028 | 70.28% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7972 | 79.72% |
| Acute Oral Toxicity (c) | II | 0.5640 | 56.40% |
| Estrogen receptor binding | - | 0.6170 | 61.70% |
| Androgen receptor binding | - | 0.7443 | 74.43% |
| Thyroid receptor binding | - | 0.5701 | 57.01% |
| Glucocorticoid receptor binding | - | 0.6672 | 66.72% |
| Aromatase binding | - | 0.5592 | 55.92% |
| PPAR gamma | - | 0.7536 | 75.36% |
| Honey bee toxicity | - | 0.8186 | 81.86% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9304 | 93.04% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.96% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.39% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.34% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.09% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.18% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.02% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163047750 |
| LOTUS | LTS0235690 |
| wikiData | Q105000145 |