(E,8R)-dec-6-en-4-yne-1,8-diol
| Internal ID | 1036ccc3-ebc4-438c-8e6f-e6f5e16806cb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E,8R)-dec-6-en-4-yne-1,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-2-10(12)8-6-4-3-5-7-9-11/h6,8,10-12H,2,5,7,9H2,1H3/b8-6+/t10-/m1/s1 |
| InChI Key | PEXAEZMKRMJCNZ-QEHWCHDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5912 | 59.12% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5368 | 53.68% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.8942 | 89.42% |
| CYP3A4 substrate | - | 0.6093 | 60.93% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.7932 | 79.32% |
| CYP2C9 inhibition | - | 0.8608 | 86.08% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.5557 | 55.57% |
| CYP2C8 inhibition | - | 0.8890 | 88.90% |
| CYP inhibitory promiscuity | - | 0.6942 | 69.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | + | 0.5612 | 56.12% |
| Eye irritation | + | 0.6885 | 68.85% |
| Skin irritation | + | 0.5230 | 52.30% |
| Skin corrosion | - | 0.6597 | 65.97% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5964 | 59.64% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6238 | 62.38% |
| skin sensitisation | + | 0.5219 | 52.19% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5502 | 55.02% |
| Acute Oral Toxicity (c) | III | 0.5294 | 52.94% |
| Estrogen receptor binding | - | 0.8263 | 82.63% |
| Androgen receptor binding | - | 0.7912 | 79.12% |
| Thyroid receptor binding | - | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7460 | 74.60% |
| PPAR gamma | - | 0.5069 | 50.69% |
| Honey bee toxicity | - | 0.8741 | 87.41% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9372 | 93.72% |
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 | 94.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.92% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.03% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.19% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.61% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.56% | 92.86% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.63% | 86.92% |
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 | 162895421 |
| LOTUS | LTS0190531 |
| wikiData | Q105207470 |