5-(8-Oxotetradecyl)oxolan-2-one
| Internal ID | 6fef2666-7539-4f2b-8d0a-ff4c573193c2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-(8-oxotetradecyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O3/c1-2-3-4-8-11-16(19)12-9-6-5-7-10-13-17-14-15-18(20)21-17/h17H,2-15H2,1H3 |
| InChI Key | GXAQLKLMIQWKNL-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 4.60 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| 928213-29-0 |
| SCHEMBL16433312 |
| DTXSID50853765 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.7358 | 73.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6691 | 66.91% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5306 | 53.06% |
| P-glycoprotein inhibitior | - | 0.7920 | 79.20% |
| P-glycoprotein substrate | - | 0.8551 | 85.51% |
| CYP3A4 substrate | - | 0.5481 | 54.81% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.7571 | 75.71% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.7551 | 75.51% |
| CYP2C8 inhibition | - | 0.8437 | 84.37% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.6186 | 61.86% |
| Eye irritation | + | 0.9292 | 92.92% |
| Skin irritation | + | 0.7041 | 70.41% |
| Skin corrosion | - | 0.7521 | 75.21% |
| Ames mutagenesis | - | 0.9337 | 93.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7229 | 72.29% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5701 | 57.01% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8431 | 84.31% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6516 | 65.16% |
| Acute Oral Toxicity (c) | III | 0.8278 | 82.78% |
| Estrogen receptor binding | - | 0.8789 | 87.89% |
| Androgen receptor binding | - | 0.8322 | 83.22% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | - | 0.6812 | 68.12% |
| Aromatase binding | - | 0.8455 | 84.55% |
| PPAR gamma | - | 0.5393 | 53.93% |
| Honey bee toxicity | - | 0.9888 | 98.88% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7823 | 78.23% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 | 94.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.53% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.40% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.67% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.65% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.27% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.23% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71445194 |
| LOTUS | LTS0012770 |
| wikiData | Q82848103 |