Dec-8-ene-1,3,5-triol
| Internal ID | 12126a69-c4ba-4cb3-b331-469381448325 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | dec-8-ene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H20O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-3,9-13H,4-8H2,1H3 |
| InChI Key | NRWIMDSYLCLSTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H20O3 |
| Molecular Weight | 188.26 g/mol |
| Exact Mass | 188.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9331 | 93.31% |
| Caco-2 | + | 0.6985 | 69.85% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6142 | 61.42% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7588 | 75.88% |
| BSEP inhibitior | - | 0.8515 | 85.15% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.8765 | 87.65% |
| CYP3A4 substrate | - | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7432 | 74.32% |
| CYP3A4 inhibition | - | 0.8933 | 89.33% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.9045 | 90.45% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | - | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.9901 | 99.01% |
| CYP inhibitory promiscuity | - | 0.8302 | 83.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.7506 | 75.06% |
| Eye corrosion | - | 0.8605 | 86.05% |
| Eye irritation | - | 0.6097 | 60.97% |
| Skin irritation | - | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6025 | 60.25% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.7190 | 71.90% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | IV | 0.7291 | 72.91% |
| Estrogen receptor binding | - | 0.8572 | 85.72% |
| Androgen receptor binding | - | 0.8172 | 81.72% |
| Thyroid receptor binding | - | 0.7269 | 72.69% |
| Glucocorticoid receptor binding | - | 0.4750 | 47.50% |
| Aromatase binding | - | 0.8959 | 89.59% |
| PPAR gamma | - | 0.6789 | 67.89% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5935 | 59.35% |
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 | 92.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.00% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.96% | 93.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.69% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.62% | 91.11% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.89% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.15% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73474683 |
| LOTUS | LTS0111320 |
| wikiData | Q104179945 |