10-Acetyloxydec-8-en-4,6-diynyl acetate
| Internal ID | cf4a4ccc-a403-4aaa-b873-5614db9acb0a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 10-acetyloxydec-8-en-4,6-diynyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O4/c1-13(15)17-11-9-7-5-3-4-6-8-10-12-18-14(2)16/h7,9H,8,10-12H2,1-2H3 |
| InChI Key | CJMRVYJARYYDRN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9479 | 94.79% |
| Caco-2 | - | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7833 | 78.33% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8930 | 89.30% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8592 | 85.92% |
| P-glycoprotein inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein substrate | - | 0.8994 | 89.94% |
| CYP3A4 substrate | + | 0.5366 | 53.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8169 | 81.69% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.9112 | 91.12% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.8189 | 81.89% |
| CYP2C8 inhibition | - | 0.8497 | 84.97% |
| CYP inhibitory promiscuity | - | 0.8330 | 83.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6323 | 63.23% |
| Carcinogenicity (trinary) | Non-required | 0.7064 | 70.64% |
| Eye corrosion | + | 0.8291 | 82.91% |
| Eye irritation | - | 0.6021 | 60.21% |
| Skin irritation | + | 0.5956 | 59.56% |
| Skin corrosion | - | 0.8583 | 85.83% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4378 | 43.78% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | + | 0.4832 | 48.32% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | - | 0.6654 | 66.54% |
| Androgen receptor binding | - | 0.5787 | 57.87% |
| Thyroid receptor binding | - | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | - | 0.6877 | 68.77% |
| Aromatase binding | - | 0.5779 | 57.79% |
| PPAR gamma | - | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8831 | 88.31% |
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 | 95.71% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.81% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.48% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.89% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162897988 |
| LOTUS | LTS0020926 |
| wikiData | Q104961392 |