7-Methyl-Z-tetradecen-1-ol acetate
| Internal ID | fb1f988a-dbb6-4756-89dd-b4aa8837a1c9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(Z)-7-methyltetradec-8-enyl] acetate |
| SMILES (Canonical) | CCCCCC=CC(C)CCCCCCOC(=O)C |
| SMILES (Isomeric) | CCCCC/C=C\C(C)CCCCCCOC(=O)C |
| InChI | InChI=1S/C17H32O2/c1-4-5-6-7-10-13-16(2)14-11-8-9-12-15-19-17(3)18/h10,13,16H,4-9,11-12,14-15H2,1-3H3/b13-10- |
| InChI Key | IUOFQMYQDUARQU-RAXLEYEMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H32O2 |
| Molecular Weight | 268.40 g/mol |
| Exact Mass | 268.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| (Z)-7-Methyltetradec-8-en-1-yl acetate |
| 959269-58-0 |
| [(Z)-7-methyltetradec-8-enyl] acetate |
| starbld0009085 |
| CHEBI:131377 |
| IUOFQMYQDUARQU-RAXLEYEMSA-N |
| (8Z)-7-Methyl-8-tetradecenyl acetate # |
| (8Z)-7-methyl-8-tetradecen-1-yl acetate |
| (8Z)-7-methyltetradec-8-en-1-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8160 | 81.60% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4706 | 47.06% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.8982 | 89.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6382 | 63.82% |
| P-glycoprotein inhibitior | - | 0.8079 | 80.79% |
| P-glycoprotein substrate | - | 0.8773 | 87.73% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.9261 | 92.61% |
| CYP2C19 inhibition | - | 0.9132 | 91.32% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | + | 0.5070 | 50.70% |
| CYP2C8 inhibition | - | 0.8841 | 88.41% |
| CYP inhibitory promiscuity | - | 0.7472 | 74.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6381 | 63.81% |
| Eye corrosion | + | 0.9215 | 92.15% |
| Eye irritation | + | 0.7006 | 70.06% |
| Skin irritation | + | 0.5531 | 55.31% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7125 | 71.25% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | + | 0.7079 | 70.79% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6807 | 68.07% |
| Acute Oral Toxicity (c) | III | 0.9084 | 90.84% |
| Estrogen receptor binding | - | 0.6956 | 69.56% |
| Androgen receptor binding | - | 0.6000 | 60.00% |
| Thyroid receptor binding | - | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | - | 0.6854 | 68.54% |
| Aromatase binding | - | 0.8136 | 81.36% |
| PPAR gamma | + | 0.5993 | 59.93% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7853 | 78.53% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 97.76% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.04% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.66% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.96% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.68% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 90.39% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.45% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.68% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.58% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.60% | 85.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.22% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.40% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.07% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.74% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.28% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.19% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.88% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.65% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.52% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.41% | 92.26% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.35% | 98.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.09% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5363222 |
| LOTUS | LTS0041429 |
| wikiData | Q105120739 |