13-Tetradecen-2,4-diyn-1-ol
| Internal ID | 8e6deb25-e48e-402f-b82e-b6e3c6ec1c99 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | tetradec-13-en-2,4-diyn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2,15H,1,3-9,14H2 |
| InChI Key | CENJVOWTHMJWMU-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H20O |
| Molecular Weight | 204.31 g/mol |
| Exact Mass | 204.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| tetradeca-13-en-2,4-diyn-1-ol |
| tetradec-13-en-2,4-diyn-1-ol |
| LMFA05000016 |
| tetradec-13-ene-2,4-diynol |
| CHEMBL463465 |
| CHEBI:137714 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.6796 | 67.96% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3912 | 39.12% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9504 | 95.04% |
| CYP3A4 substrate | - | 0.6008 | 60.08% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.7409 | 74.09% |
| CYP3A4 inhibition | - | 0.8955 | 89.55% |
| CYP2C9 inhibition | - | 0.8150 | 81.50% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.6815 | 68.15% |
| CYP2C8 inhibition | - | 0.8025 | 80.25% |
| CYP inhibitory promiscuity | - | 0.7590 | 75.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | + | 0.9655 | 96.55% |
| Eye irritation | + | 0.8816 | 88.16% |
| Skin irritation | + | 0.6838 | 68.38% |
| Skin corrosion | - | 0.6845 | 68.45% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4947 | 49.47% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5766 | 57.66% |
| skin sensitisation | + | 0.7475 | 74.75% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5822 | 58.22% |
| Acute Oral Toxicity (c) | III | 0.3112 | 31.12% |
| Estrogen receptor binding | - | 0.8102 | 81.02% |
| Androgen receptor binding | - | 0.7344 | 73.44% |
| Thyroid receptor binding | - | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | - | 0.7011 | 70.11% |
| Aromatase binding | - | 0.6511 | 65.11% |
| PPAR gamma | + | 0.5592 | 55.92% |
| Honey bee toxicity | - | 0.8020 | 80.20% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6529 | 65.29% |
| Fish aquatic toxicity | + | 0.7605 | 76.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.99% | 91.11% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 85.94% | 85.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.99% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.54% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.31% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.07% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.80% | 99.43% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.77% | 83.57% |
| CHEMBL1824 | P04626 | Receptor protein-tyrosine kinase erbB-2 | 80.56% | 95.29% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.30% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5283270 |
| LOTUS | LTS0125391 |
| wikiData | Q104955892 |