6-Hexadecen-4-yne, (E)-
| Internal ID | d776ff8e-16ca-4b08-8ca9-bf09840d8d1b |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | (E)-hexadec-6-en-4-yne |
| SMILES (Canonical) | CCCCCCCCCC=CC#CCCC |
| SMILES (Isomeric) | CCCCCCCCC/C=C/C#CCCC |
| InChI | InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h12,14H,3-7,9,11,13,15-16H2,1-2H3/b14-12+ |
| InChI Key | GGGLEUVNRXQLAN-WYMLVPIESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H28 |
| Molecular Weight | 220.39 g/mol |
| Exact Mass | 220.219100893 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 6-Hexadecen-4-yne, (E)- |
| (6E)-6-Hexadecen-4-yne # |
| GGGLEUVNRXQLAN-WYMLVPIESA-N |
| 74744-52-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.9513 | 95.13% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4685 | 46.85% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4940 | 49.40% |
| P-glycoprotein inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein substrate | - | 0.8744 | 87.44% |
| CYP3A4 substrate | - | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.7826 | 78.26% |
| CYP3A4 inhibition | - | 0.9695 | 96.95% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.9147 | 91.47% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | + | 0.5673 | 56.73% |
| CYP2C8 inhibition | - | 0.8709 | 87.09% |
| CYP inhibitory promiscuity | - | 0.5830 | 58.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | + | 0.9423 | 94.23% |
| Eye irritation | + | 0.8995 | 89.95% |
| Skin irritation | + | 0.8131 | 81.31% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6766 | 67.66% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5121 | 51.21% |
| skin sensitisation | + | 0.9664 | 96.64% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.9970 | 99.70% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6208 | 62.08% |
| Acute Oral Toxicity (c) | III | 0.8485 | 84.85% |
| Estrogen receptor binding | - | 0.6788 | 67.88% |
| Androgen receptor binding | - | 0.6834 | 68.34% |
| Thyroid receptor binding | - | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | - | 0.7277 | 72.77% |
| Aromatase binding | - | 0.7153 | 71.53% |
| PPAR gamma | - | 0.5139 | 51.39% |
| Honey bee toxicity | - | 0.9367 | 93.67% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.9153 | 91.53% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.93% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.75% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.48% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.74% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.42% | 91.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.69% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.63% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.20% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.13% | 97.79% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.33% | 85.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.25% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.00% | 87.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.41% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.13% | 100.00% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.95% | 96.42% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.68% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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