Hexadeca-6,8,14-trien-10,12-diynyl acetate
| Internal ID | af6b61a3-3f3b-4fec-b918-e7091a458a38 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | hexadeca-6,8,14-trien-10,12-diynyl acetate |
| SMILES (Canonical) | CC=CC#CC#CC=CC=CCCCCCOC(=O)C |
| SMILES (Isomeric) | CC=CC#CC#CC=CC=CCCCCCOC(=O)C |
| InChI | InChI=1S/C18H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-4,9-12H,13-17H2,1-2H3 |
| InChI Key | ARLXVDMPFFFCRG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O2 |
| Molecular Weight | 270.40 g/mol |
| Exact Mass | 270.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6766 | 67.66% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5916 | 59.16% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7641 | 76.41% |
| P-glycoprotein inhibitior | - | 0.8247 | 82.47% |
| P-glycoprotein substrate | - | 0.8891 | 88.91% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8912 | 89.12% |
| CYP2C9 inhibition | - | 0.9171 | 91.71% |
| CYP2C19 inhibition | - | 0.9393 | 93.93% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.5255 | 52.55% |
| CYP2C8 inhibition | - | 0.8076 | 80.76% |
| CYP inhibitory promiscuity | - | 0.7443 | 74.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.7178 | 71.78% |
| Eye corrosion | + | 0.9504 | 95.04% |
| Eye irritation | - | 0.8408 | 84.08% |
| Skin irritation | + | 0.6011 | 60.11% |
| Skin corrosion | - | 0.9924 | 99.24% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6982 | 69.82% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8034 | 80.34% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9730 | 97.30% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.7958 | 79.58% |
| Acute Oral Toxicity (c) | III | 0.8860 | 88.60% |
| Estrogen receptor binding | + | 0.6524 | 65.24% |
| Androgen receptor binding | + | 0.5978 | 59.78% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | - | 0.5242 | 52.42% |
| Aromatase binding | - | 0.5357 | 53.57% |
| PPAR gamma | - | 0.5807 | 58.07% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 | 95.02% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.09% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.67% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.37% | 96.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.26% | 92.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.96% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.56% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.12% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876069 |
| LOTUS | LTS0166802 |
| wikiData | Q104917410 |