(Z)-Hexadec-11-enyl acetate
| Internal ID | 0202c9e9-63de-4999-9009-712f87f4f919 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | hexadec-11-enyl acetate |
| SMILES (Canonical) | CCCCC=CCCCCCCCCCCOC(=O)C |
| SMILES (Isomeric) | CCCCC=CCCCCCCCCCCOC(=O)C |
| InChI | InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3 |
| InChI Key | BTKXLQSCEOHKTF-UHFFFAOYSA-N |
| Popularity | 31 references in papers |
| Molecular Formula | C18H34O2 |
| Molecular Weight | 282.50 g/mol |
| Exact Mass | 282.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| hexadec-11-enyl acetate |
| FT-0639147 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8005 | 80.05% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.8719 | 87.19% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7859 | 78.59% |
| P-glycoprotein inhibitior | - | 0.7908 | 79.08% |
| P-glycoprotein substrate | - | 0.9574 | 95.74% |
| CYP3A4 substrate | - | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.9404 | 94.04% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.5902 | 59.02% |
| CYP2C8 inhibition | - | 0.8978 | 89.78% |
| CYP inhibitory promiscuity | - | 0.7514 | 75.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6571 | 65.71% |
| Eye corrosion | + | 0.9617 | 96.17% |
| Eye irritation | + | 0.9479 | 94.79% |
| Skin irritation | + | 0.6057 | 60.57% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.9889 | 98.89% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.7055 | 70.55% |
| Acute Oral Toxicity (c) | III | 0.8627 | 86.27% |
| Estrogen receptor binding | - | 0.8367 | 83.67% |
| Androgen receptor binding | - | 0.5921 | 59.21% |
| Thyroid receptor binding | + | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | - | 0.7237 | 72.37% |
| Aromatase binding | - | 0.8107 | 81.07% |
| PPAR gamma | + | 0.5583 | 55.83% |
| Honey bee toxicity | - | 0.9816 | 98.16% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8324 | 83.24% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 | 97.09% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.52% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.51% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.06% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.96% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.01% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 83.06% | 90.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.20% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.66% | 87.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.03% | 97.00% |
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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| There are no matching plants. |
| PubChem | 92293 |
| LOTUS | LTS0109052 |
| wikiData | Q104945686 |