6-Acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate
| Internal ID | bd2ea587-dacf-472d-84e6-d0642870caa2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3 |
| InChI Key | UFWMNZKJXRAQTF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | - | 0.5371 | 53.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7797 | 77.97% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8345 | 83.45% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8523 | 85.23% |
| P-glycoprotein inhibitior | + | 0.5947 | 59.47% |
| P-glycoprotein substrate | - | 0.9238 | 92.38% |
| CYP3A4 substrate | - | 0.5509 | 55.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.5806 | 58.06% |
| CYP2C9 inhibition | - | 0.8326 | 83.26% |
| CYP2C19 inhibition | - | 0.8348 | 83.48% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8522 | 85.22% |
| CYP2C8 inhibition | - | 0.8601 | 86.01% |
| CYP inhibitory promiscuity | - | 0.6874 | 68.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5466 | 54.66% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | + | 0.5970 | 59.70% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7651 | 76.51% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5093 | 50.93% |
| skin sensitisation | + | 0.7977 | 79.77% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5574 | 55.74% |
| Acute Oral Toxicity (c) | III | 0.6689 | 66.89% |
| Estrogen receptor binding | + | 0.7340 | 73.40% |
| Androgen receptor binding | - | 0.7434 | 74.34% |
| Thyroid receptor binding | - | 0.4889 | 48.89% |
| Glucocorticoid receptor binding | + | 0.5452 | 54.52% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6002 | 60.02% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 | 95.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.22% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.00% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.41% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.96% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.01% | 91.11% |
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 | 74051233 |
| LOTUS | LTS0015140 |
| wikiData | Q105272186 |