2-Methoxytrideca-3,11-dien-5,7,9-triyn-1-ol
| Internal ID | e5d8cb2a-dff8-4a7f-85a7-53faed24ce79 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2-methoxytrideca-3,11-dien-5,7,9-triyn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14O2/c1-3-4-5-6-7-8-9-10-11-12-14(13-15)16-2/h3-4,11-12,14-15H,13H2,1-2H3 |
| InChI Key | ITRUOZXYBLGQBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O2 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.7477 | 74.77% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6666 | 66.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8734 | 87.34% |
| P-glycoprotein inhibitior | - | 0.9237 | 92.37% |
| P-glycoprotein substrate | - | 0.8864 | 88.64% |
| CYP3A4 substrate | - | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8123 | 81.23% |
| CYP3A4 inhibition | - | 0.8795 | 87.95% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.8147 | 81.47% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.7617 | 76.17% |
| CYP2C8 inhibition | - | 0.8874 | 88.74% |
| CYP inhibitory promiscuity | - | 0.8534 | 85.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5717 | 57.17% |
| Carcinogenicity (trinary) | Non-required | 0.7819 | 78.19% |
| Eye corrosion | + | 0.5084 | 50.84% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | + | 0.6050 | 60.50% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5538 | 55.38% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | + | 0.6870 | 68.70% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6443 | 64.43% |
| Acute Oral Toxicity (c) | III | 0.6007 | 60.07% |
| Estrogen receptor binding | - | 0.5904 | 59.04% |
| Androgen receptor binding | - | 0.7481 | 74.81% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5809 | 58.09% |
| Aromatase binding | + | 0.5332 | 53.32% |
| PPAR gamma | - | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.6778 | 67.78% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.9285 | 92.85% |
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 | 94.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.36% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.07% | 86.92% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.93% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.36% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.10% | 96.00% |
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 | 86030549 |
| LOTUS | LTS0121110 |
| wikiData | Q105120262 |