Tetradeca-2,9-dien-4,6-diyne-1,14-diol
| Internal ID | 810f725f-4b50-47b0-a4a3-f5567e368b31 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | tetradeca-2,9-dien-4,6-diyne-1,14-diol |
| SMILES (Canonical) | C(CCO)CC=CCC#CC#CC=CCO |
| SMILES (Isomeric) | C(CCO)CC=CCC#CC#CC=CCO |
| InChI | InChI=1S/C14H18O2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h3,5,10,12,15-16H,1,7,9,11,13-14H2 |
| InChI Key | UKJNXTVDKHBUGX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O2 |
| Molecular Weight | 218.29 g/mol |
| Exact Mass | 218.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.6343 | 63.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5269 | 52.69% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9126 | 91.26% |
| P-glycoprotein inhibitior | - | 0.9495 | 94.95% |
| P-glycoprotein substrate | - | 0.8902 | 89.02% |
| CYP3A4 substrate | - | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7593 | 75.93% |
| CYP3A4 inhibition | - | 0.8981 | 89.81% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.9093 | 90.93% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.7345 | 73.45% |
| CYP2C8 inhibition | - | 0.7237 | 72.37% |
| CYP inhibitory promiscuity | - | 0.8549 | 85.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.5787 | 57.87% |
| Eye corrosion | + | 0.9084 | 90.84% |
| Eye irritation | + | 0.6766 | 67.66% |
| Skin irritation | - | 0.5408 | 54.08% |
| Skin corrosion | - | 0.8598 | 85.98% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5239 | 52.39% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6890 | 68.90% |
| skin sensitisation | + | 0.6331 | 63.31% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5699 | 56.99% |
| Acute Oral Toxicity (c) | III | 0.7279 | 72.79% |
| Estrogen receptor binding | - | 0.6690 | 66.90% |
| Androgen receptor binding | - | 0.7200 | 72.00% |
| Thyroid receptor binding | - | 0.5477 | 54.77% |
| Glucocorticoid receptor binding | - | 0.5116 | 51.16% |
| Aromatase binding | + | 0.5403 | 54.03% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.8769 | 87.69% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7981 | 79.81% |
| Fish aquatic toxicity | - | 0.7086 | 70.86% |
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 | 90.76% | 99.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.62% | 95.52% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.13% | 94.45% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.71% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908578 |
| LOTUS | LTS0141196 |
| wikiData | Q105274596 |