Trideca-4,6,10,12-tetraene-2,8-diol
| Internal ID | 64e48bb8-5b68-4370-bb4d-d45ff9ebb85f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | trideca-4,6,10,12-tetraene-2,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O2/c1-3-4-6-10-13(15)11-8-5-7-9-12(2)14/h3-8,11-15H,1,9-10H2,2H3 |
| InChI Key | QPSDEVHCBILQEK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| DTXSID30773937 |
| TRIDECA-4,6,10,12-TETRAENE-2,8-DIOL |
| RefChem:191435 |
| DTXCID70724680 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.7805 | 78.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4288 | 42.88% |
| OATP2B1 inhibitior | - | 0.8648 | 86.48% |
| OATP1B1 inhibitior | + | 0.9103 | 91.03% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7890 | 78.90% |
| P-glycoprotein inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein substrate | - | 0.9476 | 94.76% |
| CYP3A4 substrate | - | 0.6219 | 62.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7357 | 73.57% |
| CYP3A4 inhibition | - | 0.8839 | 88.39% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.7688 | 76.88% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.7693 | 76.93% |
| CYP2C8 inhibition | - | 0.9500 | 95.00% |
| CYP inhibitory promiscuity | - | 0.8776 | 87.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6083 | 60.83% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | + | 0.8861 | 88.61% |
| Eye irritation | - | 0.6533 | 65.33% |
| Skin irritation | + | 0.6715 | 67.15% |
| Skin corrosion | + | 0.7767 | 77.67% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7704 | 77.04% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7483 | 74.83% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.7472 | 74.72% |
| Estrogen receptor binding | - | 0.7258 | 72.58% |
| Androgen receptor binding | - | 0.7332 | 73.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5466 | 54.66% |
| Aromatase binding | - | 0.6037 | 60.37% |
| PPAR gamma | + | 0.6337 | 63.37% |
| Honey bee toxicity | - | 0.6890 | 68.90% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.6501 | 65.01% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.10% | 97.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.08% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.42% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.75% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.48% | 97.25% |
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 | 71348025 |
| LOTUS | LTS0274142 |
| wikiData | Q82734913 |