3-(12-Methyltrideca-1,5-dien-3-ynoxy)propane-1,2-diol
| Internal ID | c442df22-d832-47b5-ae1d-d41179891386 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycerol vinyl ethers |
| IUPAC Name | 3-(12-methyltrideca-1,5-dien-3-ynoxy)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O3/c1-16(2)12-10-8-6-4-3-5-7-9-11-13-20-15-17(19)14-18/h3,5,11,13,16-19H,4,6,8,10,12,14-15H2,1-2H3 |
| InChI Key | FRNFLJUGAXDIDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | + | 0.4949 | 49.49% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7465 | 74.65% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6791 | 67.91% |
| BSEP inhibitior | - | 0.6680 | 66.80% |
| P-glycoprotein inhibitior | - | 0.8270 | 82.70% |
| P-glycoprotein substrate | - | 0.7582 | 75.82% |
| CYP3A4 substrate | + | 0.5381 | 53.81% |
| CYP2C9 substrate | - | 0.6139 | 61.39% |
| CYP2D6 substrate | - | 0.8119 | 81.19% |
| CYP3A4 inhibition | - | 0.7066 | 70.66% |
| CYP2C9 inhibition | - | 0.8436 | 84.36% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.9085 | 90.85% |
| CYP1A2 inhibition | - | 0.6367 | 63.67% |
| CYP2C8 inhibition | - | 0.9068 | 90.68% |
| CYP inhibitory promiscuity | - | 0.9228 | 92.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.7303 | 73.03% |
| Eye corrosion | - | 0.9143 | 91.43% |
| Eye irritation | - | 0.7719 | 77.19% |
| Skin irritation | - | 0.8097 | 80.97% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7670 | 76.70% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.4800 | 48.00% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9164 | 91.64% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8523 | 85.23% |
| Acute Oral Toxicity (c) | III | 0.5572 | 55.72% |
| Estrogen receptor binding | - | 0.5945 | 59.45% |
| Androgen receptor binding | - | 0.8233 | 82.33% |
| Thyroid receptor binding | + | 0.6256 | 62.56% |
| Glucocorticoid receptor binding | + | 0.5805 | 58.05% |
| Aromatase binding | - | 0.5439 | 54.39% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8771 | 87.71% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7329 | 73.29% |
| Fish aquatic toxicity | + | 0.7292 | 72.92% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.27% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.04% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.75% | 87.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.73% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.47% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.10% | 93.31% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.46% | 92.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.74% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.52% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.39% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.18% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.46% | 86.92% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.13% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73808793 |
| LOTUS | LTS0052789 |
| wikiData | Q105000300 |