Octen-1-ol acetate
| Internal ID | 49329b20-7c2f-44ad-8a7b-f9d4157b1c39 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters |
| IUPAC Name | oct-1-enyl acetate |
| SMILES (Canonical) | CCCCCCC=COC(=O)C |
| SMILES (Isomeric) | CCCCCCC=COC(=O)C |
| InChI | InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3 |
| InChI Key | BQZSFXARLMHSGX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| Q67880039 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9187 | 91.87% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.6091 | 60.91% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.8588 | 85.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8420 | 84.20% |
| P-glycoprotein inhibitior | - | 0.9854 | 98.54% |
| P-glycoprotein substrate | - | 0.9203 | 92.03% |
| CYP3A4 substrate | - | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9741 | 97.41% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.9296 | 92.96% |
| CYP2D6 inhibition | - | 0.9419 | 94.19% |
| CYP1A2 inhibition | + | 0.5640 | 56.40% |
| CYP2C8 inhibition | - | 0.8665 | 86.65% |
| CYP inhibitory promiscuity | - | 0.7554 | 75.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6464 | 64.64% |
| Eye corrosion | + | 0.9770 | 97.70% |
| Eye irritation | + | 0.9497 | 94.97% |
| Skin irritation | + | 0.7707 | 77.07% |
| Skin corrosion | - | 0.9849 | 98.49% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4125 | 41.25% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5040 | 50.40% |
| skin sensitisation | + | 0.9519 | 95.19% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.9547 | 95.47% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.9036 | 90.36% |
| Estrogen receptor binding | - | 0.8582 | 85.82% |
| Androgen receptor binding | - | 0.7167 | 71.67% |
| Thyroid receptor binding | - | 0.8429 | 84.29% |
| Glucocorticoid receptor binding | - | 0.6898 | 68.98% |
| Aromatase binding | - | 0.7794 | 77.94% |
| PPAR gamma | - | 0.7913 | 79.13% |
| Honey bee toxicity | - | 0.9845 | 98.45% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7975 | 79.75% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.33% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.17% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.11% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.57% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.38% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.11% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.72% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.59% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.25% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.72% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.42% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.05% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.30% | 87.45% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.51% | 86.67% |
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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| PubChem | 520583 |
| NPASS | NPC203686 |
| LOTUS | LTS0005009 |
| wikiData | Q67880039 |