7-Chloropentadeca-3,9-dien-1-yn-6-yl acetate
| Internal ID | 0431fb7d-b6c1-4dd0-be5d-384c10a5738d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 7-chloropentadeca-3,9-dien-1-yn-6-yl acetate |
| SMILES (Canonical) | CCCCCC=CCC(C(CC=CC#C)OC(=O)C)Cl |
| SMILES (Isomeric) | CCCCCC=CCC(C(CC=CC#C)OC(=O)C)Cl |
| InChI | InChI=1S/C17H25ClO2/c1-4-6-8-9-10-12-13-16(18)17(20-15(3)19)14-11-7-5-2/h2,7,10-12,16-17H,4,6,8-9,13-14H2,1,3H3 |
| InChI Key | TZBIBCKLIXCLGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25ClO2 |
| Molecular Weight | 296.80 g/mol |
| Exact Mass | 296.1543077 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.6034 | 60.34% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4389 | 43.89% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8101 | 81.01% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8346 | 83.46% |
| P-glycoprotein inhibitior | - | 0.7565 | 75.65% |
| P-glycoprotein substrate | - | 0.8446 | 84.46% |
| CYP3A4 substrate | + | 0.5475 | 54.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8400 | 84.00% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.7243 | 72.43% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | + | 0.6738 | 67.38% |
| CYP2C8 inhibition | - | 0.7336 | 73.36% |
| CYP inhibitory promiscuity | - | 0.6297 | 62.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5026 | 50.26% |
| Carcinogenicity (trinary) | Non-required | 0.7036 | 70.36% |
| Eye corrosion | + | 0.7945 | 79.45% |
| Eye irritation | - | 0.9796 | 97.96% |
| Skin irritation | - | 0.6388 | 63.88% |
| Skin corrosion | - | 0.6534 | 65.34% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6944 | 69.44% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | + | 0.8967 | 89.67% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8769 | 87.69% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5399 | 53.99% |
| Acute Oral Toxicity (c) | III | 0.6543 | 65.43% |
| Estrogen receptor binding | + | 0.6411 | 64.11% |
| Androgen receptor binding | - | 0.6430 | 64.30% |
| Thyroid receptor binding | + | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | + | 0.7393 | 73.93% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5369 | 53.69% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7513 | 75.13% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.43% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.15% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 91.50% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.20% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.02% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.75% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.12% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.79% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.66% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.53% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.51% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.56% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.78% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.08% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.43% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.43% | 92.08% |
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 | 74052595 |
| LOTUS | LTS0150713 |
| wikiData | Q105267877 |