Tetradeca-6,12-dien-8,10-diyne-1,5,14-triol
| Internal ID | 4ef3636e-0629-4ae8-b7ca-20dd9d43ac11 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | tetradeca-6,12-dien-8,10-diyne-1,5,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c15-12-8-5-3-1-2-4-6-10-14(17)11-7-9-13-16/h5-6,8,10,14-17H,7,9,11-13H2 |
| InChI Key | FQNISFHTWRJYNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9009 | 90.09% |
| Caco-2 | - | 0.8090 | 80.90% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7362 | 73.62% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9288 | 92.88% |
| P-glycoprotein inhibitior | - | 0.9415 | 94.15% |
| P-glycoprotein substrate | - | 0.8892 | 88.92% |
| CYP3A4 substrate | - | 0.5574 | 55.74% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.7581 | 75.81% |
| CYP3A4 inhibition | - | 0.8311 | 83.11% |
| CYP2C9 inhibition | - | 0.8629 | 86.29% |
| CYP2C19 inhibition | - | 0.8492 | 84.92% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.7790 | 77.90% |
| CYP2C8 inhibition | - | 0.9045 | 90.45% |
| CYP inhibitory promiscuity | - | 0.7793 | 77.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | + | 0.6956 | 69.56% |
| Eye irritation | - | 0.7261 | 72.61% |
| Skin irritation | - | 0.5603 | 56.03% |
| Skin corrosion | - | 0.5408 | 54.08% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4752 | 47.52% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5811 | 58.11% |
| skin sensitisation | - | 0.6241 | 62.41% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4543 | 45.43% |
| Acute Oral Toxicity (c) | III | 0.5031 | 50.31% |
| Estrogen receptor binding | + | 0.5473 | 54.73% |
| Androgen receptor binding | - | 0.8115 | 81.15% |
| Thyroid receptor binding | + | 0.5233 | 52.33% |
| Glucocorticoid receptor binding | + | 0.7304 | 73.04% |
| Aromatase binding | + | 0.5790 | 57.90% |
| PPAR gamma | + | 0.6794 | 67.94% |
| Honey bee toxicity | - | 0.8294 | 82.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8831 | 88.31% |
| Fish aquatic toxicity | - | 0.8628 | 86.28% |
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 | 90.67% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.21% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.28% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.85% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.04% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.70% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.34% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.14% | 87.45% |
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 | 162912273 |
| LOTUS | LTS0125613 |
| wikiData | Q104999745 |