3-(16-Hydroxyhexadeca-1,5-dien-3-ynoxy)propane-1,2-diol
| Internal ID | 2bdd681b-040f-4f44-9b36-7fcabf23cf6f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 3-(16-hydroxyhexadeca-1,5-dien-3-ynoxy)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H32O4/c20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23-18-19(22)17-21/h6,8,14,16,19-22H,1-5,7,9,11,13,15,17-18H2 |
| InChI Key | PWEKCZHKMCHXSQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O4 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6497 | 64.97% |
| Caco-2 | - | 0.7327 | 73.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6825 | 68.25% |
| P-glycoprotein inhibitior | - | 0.7429 | 74.29% |
| P-glycoprotein substrate | - | 0.8652 | 86.52% |
| CYP3A4 substrate | + | 0.5105 | 51.05% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7831 | 78.31% |
| CYP3A4 inhibition | - | 0.8318 | 83.18% |
| CYP2C9 inhibition | - | 0.8706 | 87.06% |
| CYP2C19 inhibition | - | 0.8129 | 81.29% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.7418 | 74.18% |
| CYP2C8 inhibition | - | 0.8711 | 87.11% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6740 | 67.40% |
| Eye corrosion | - | 0.9247 | 92.47% |
| Eye irritation | - | 0.6431 | 64.31% |
| Skin irritation | - | 0.8493 | 84.93% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7736 | 77.36% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5595 | 55.95% |
| skin sensitisation | - | 0.7204 | 72.04% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7960 | 79.60% |
| Acute Oral Toxicity (c) | III | 0.4868 | 48.68% |
| Estrogen receptor binding | + | 0.7040 | 70.40% |
| Androgen receptor binding | - | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.7233 | 72.33% |
| Glucocorticoid receptor binding | + | 0.6540 | 65.40% |
| Aromatase binding | - | 0.6024 | 60.24% |
| PPAR gamma | + | 0.6362 | 63.62% |
| Honey bee toxicity | - | 0.7767 | 77.67% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7760 | 77.60% |
| Fish aquatic toxicity | - | 0.7089 | 70.89% |
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 | 94.01% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.74% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.97% | 92.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.87% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.78% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.64% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.41% | 92.86% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.63% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.75% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71434679 |
| LOTUS | LTS0006704 |
| wikiData | Q105215792 |