Heptadeca-2,8,10-trien-4,6-diynyl acetate
| Internal ID | 94bec7af-9f78-4b0b-85db-210b6c93783f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | heptadeca-2,8,10-trien-4,6-diynyl acetate |
| SMILES (Canonical) | CCCCCCC=CC=CC#CC#CC=CCOC(=O)C |
| SMILES (Isomeric) | CCCCCCC=CC=CC#CC#CC=CCOC(=O)C |
| InChI | InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,16-17H,3-7,18H2,1-2H3 |
| InChI Key | DYZRQRYBGTXIBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O2 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6737 | 67.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4421 | 44.21% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9016 | 90.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4526 | 45.26% |
| P-glycoprotein inhibitior | - | 0.7800 | 78.00% |
| P-glycoprotein substrate | - | 0.8438 | 84.38% |
| CYP3A4 substrate | + | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.8784 | 87.84% |
| CYP2C19 inhibition | - | 0.8880 | 88.80% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | + | 0.6061 | 60.61% |
| CYP2C8 inhibition | - | 0.7179 | 71.79% |
| CYP inhibitory promiscuity | - | 0.6075 | 60.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | + | 0.9115 | 91.15% |
| Eye irritation | - | 0.8108 | 81.08% |
| Skin irritation | + | 0.7380 | 73.80% |
| Skin corrosion | - | 0.9838 | 98.38% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5960 | 59.60% |
| skin sensitisation | + | 0.9150 | 91.50% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7767 | 77.67% |
| Acute Oral Toxicity (c) | III | 0.8861 | 88.61% |
| Estrogen receptor binding | + | 0.6057 | 60.57% |
| Androgen receptor binding | - | 0.5109 | 51.09% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | - | 0.6493 | 64.93% |
| Aromatase binding | + | 0.5324 | 53.24% |
| PPAR gamma | + | 0.6050 | 60.50% |
| Honey bee toxicity | - | 0.9327 | 93.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.9253 | 92.53% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 96.12% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.51% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.13% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.28% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.71% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.80% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.03% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 87.11% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.81% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.44% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.16% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.44% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.29% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.37% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.38% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73820033 |
| LOTUS | LTS0063531 |
| wikiData | Q104991668 |