(5S)-5-tetradecanoyloxolan-2-one
| Internal ID | 4dc8825c-4f18-49a5-8f27-8e834a6d039c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | (5S)-5-tetradecanoyloxolan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)C1CCC(=O)O1 |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)[C@@H]1CCC(=O)O1 |
| InChI | InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18(20)21-17/h17H,2-15H2,1H3/t17-/m0/s1 |
| InChI Key | AZYWJWTUDZBNAU-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O3 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.6422 | 64.22% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6820 | 68.20% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5667 | 56.67% |
| P-glycoprotein inhibitior | - | 0.7723 | 77.23% |
| P-glycoprotein substrate | - | 0.8942 | 89.42% |
| CYP3A4 substrate | - | 0.5578 | 55.78% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.7079 | 70.79% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.6938 | 69.38% |
| CYP2C8 inhibition | - | 0.9164 | 91.64% |
| CYP inhibitory promiscuity | - | 0.9442 | 94.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6678 | 66.78% |
| Eye corrosion | - | 0.6515 | 65.15% |
| Eye irritation | + | 0.9435 | 94.35% |
| Skin irritation | + | 0.6639 | 66.39% |
| Skin corrosion | - | 0.7703 | 77.03% |
| Ames mutagenesis | - | 0.9237 | 92.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6612 | 66.12% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5567 | 55.67% |
| skin sensitisation | - | 0.8324 | 83.24% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7875 | 78.75% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5915 | 59.15% |
| Acute Oral Toxicity (c) | III | 0.7482 | 74.82% |
| Estrogen receptor binding | - | 0.7993 | 79.93% |
| Androgen receptor binding | - | 0.6797 | 67.97% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | - | 0.6515 | 65.15% |
| Aromatase binding | - | 0.8423 | 84.23% |
| PPAR gamma | - | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.9919 | 99.19% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7923 | 79.23% |
| Fish aquatic toxicity | + | 0.9161 | 91.61% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.03% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.55% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.90% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.58% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.98% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 124511367 |
| LOTUS | LTS0061327 |
| wikiData | Q104922023 |