3,7-Dimethyl-trans-2,6-octadien-1-yl acetate
| Internal ID | 2914ad0e-7049-4376-adc3-3e77ef6817e8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters |
| IUPAC Name | [(1E)-2,6-dimethylhepta-1,5-dienyl] acetate |
| SMILES (Canonical) | CC(=CCCC(=COC(=O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/OC(=O)C)/C)C |
| InChI | InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-13-11(4)12/h6,8H,5,7H2,1-4H3/b10-8+ |
| InChI Key | FMFCRRDJQXJLBD-CSKARUKUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O2 |
| Molecular Weight | 182.26 g/mol |
| Exact Mass | 182.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| LS-392 |
| 3,7-Dimethyl-trans-2,6-octadien-1-yl acetate |
| (E)-3,7-dimethyl-2,6-octadien-1-yl ace tate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.8427 | 84.27% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3980 | 39.80% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9490 | 94.90% |
| OATP1B3 inhibitior | + | 0.8499 | 84.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7598 | 75.98% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.9759 | 97.59% |
| CYP3A4 substrate | - | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.9748 | 97.48% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.8321 | 83.21% |
| CYP2C8 inhibition | - | 0.9645 | 96.45% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5479 | 54.79% |
| Eye corrosion | + | 0.7953 | 79.53% |
| Eye irritation | + | 0.9064 | 90.64% |
| Skin irritation | + | 0.8883 | 88.83% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5437 | 54.37% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5849 | 58.49% |
| skin sensitisation | + | 0.8212 | 82.12% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.7079 | 70.79% |
| Estrogen receptor binding | - | 0.9243 | 92.43% |
| Androgen receptor binding | - | 0.8258 | 82.58% |
| Thyroid receptor binding | - | 0.9007 | 90.07% |
| Glucocorticoid receptor binding | - | 0.9151 | 91.51% |
| Aromatase binding | - | 0.8506 | 85.06% |
| PPAR gamma | - | 0.9114 | 91.14% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.9555 | 95.55% |
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 | 91.27% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.31% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.42% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.43% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.38% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
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