1-Chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate
| Internal ID | eaea1dc7-eae3-4b13-b41e-d84cec0d492d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 1-chlorotridec-3-en-5,7,9,11-tetrayn-2-yl acetate |
| SMILES (Canonical) | CC#CC#CC#CC#CC=CC(CCl)OC(=O)C |
| SMILES (Isomeric) | CC#CC#CC#CC#CC=CC(CCl)OC(=O)C |
| InChI | InChI=1S/C15H11ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h11-12,15H,13H2,1-2H3 |
| InChI Key | UTMZNVUZCHQAML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H11ClO2 |
| Molecular Weight | 258.70 g/mol |
| Exact Mass | 258.0447573 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.6580 | 65.80% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8067 | 80.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7685 | 76.85% |
| P-glycoprotein inhibitior | - | 0.9157 | 91.57% |
| P-glycoprotein substrate | - | 0.9108 | 91.08% |
| CYP3A4 substrate | + | 0.5457 | 54.57% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.8093 | 80.93% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.7636 | 76.36% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.6368 | 63.68% |
| CYP2C8 inhibition | - | 0.8843 | 88.43% |
| CYP inhibitory promiscuity | - | 0.6965 | 69.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6762 | 67.62% |
| Carcinogenicity (trinary) | Non-required | 0.6280 | 62.80% |
| Eye corrosion | + | 0.9660 | 96.60% |
| Eye irritation | - | 0.9647 | 96.47% |
| Skin irritation | + | 0.7374 | 73.74% |
| Skin corrosion | + | 0.7193 | 71.93% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4402 | 44.02% |
| Micronuclear | - | 0.8741 | 87.41% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | + | 0.7268 | 72.68% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.8588 | 85.88% |
| Acute Oral Toxicity (c) | II | 0.7296 | 72.96% |
| Estrogen receptor binding | - | 0.6169 | 61.69% |
| Androgen receptor binding | - | 0.6643 | 66.43% |
| Thyroid receptor binding | + | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.6099 | 60.99% |
| Aromatase binding | + | 0.6390 | 63.90% |
| PPAR gamma | + | 0.6299 | 62.99% |
| Honey bee toxicity | - | 0.6851 | 68.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6007 | 60.07% |
| Fish aquatic toxicity | + | 0.6666 | 66.66% |
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 | 94.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.76% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.85% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.15% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.26% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
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 | 163077495 |
| LOTUS | LTS0059730 |
| wikiData | Q105278899 |