5-Hydroxy-5-[(8-pentyloxocan-2-yl)acetyl]oxolan-2-one
| Internal ID | b7d2f29e-d1b0-426d-9f48-6349650bda1f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | 5-hydroxy-5-[2-(8-pentyloxocan-2-yl)acetyl]oxolan-2-one |
| SMILES (Canonical) | CCCCCC1CCCCCC(O1)CC(=O)C2(CCC(=O)O2)O |
| SMILES (Isomeric) | CCCCCC1CCCCCC(O1)CC(=O)C2(CCC(=O)O2)O |
| InChI | InChI=1S/C18H30O5/c1-2-3-5-8-14-9-6-4-7-10-15(22-14)13-16(19)18(21)12-11-17(20)23-18/h14-15,21H,2-13H2,1H3 |
| InChI Key | XGFGONPCXDNIMO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O5 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 5-Hydroxy-5-[(8-pentyloxocan-2-yl)acetyl]oxolan-2-one |
| DTXSID20556791 |
![2D Structure of 5-Hydroxy-5-[(8-pentyloxocan-2-yl)acetyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-5-8-pentyloxocan-2-ylacetyloxolan-2-one.jpg "2D Structure of 5-Hydroxy-5-[(8-pentyloxocan-2-yl)acetyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | + | 0.5239 | 52.39% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8801 | 88.01% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8186 | 81.86% |
| P-glycoprotein substrate | - | 0.7084 | 70.84% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.7637 | 76.37% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.8060 | 80.60% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.7612 | 76.12% |
| CYP2C8 inhibition | - | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6137 | 61.37% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | - | 0.8064 | 80.64% |
| Skin irritation | + | 0.5099 | 50.99% |
| Skin corrosion | - | 0.8040 | 80.40% |
| Ames mutagenesis | - | 0.7778 | 77.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5811 | 58.11% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4591 | 45.91% |
| Acute Oral Toxicity (c) | III | 0.5966 | 59.66% |
| Estrogen receptor binding | - | 0.6346 | 63.46% |
| Androgen receptor binding | + | 0.5363 | 53.63% |
| Thyroid receptor binding | + | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.5834 | 58.34% |
| Aromatase binding | - | 0.7078 | 70.78% |
| PPAR gamma | - | 0.4888 | 48.88% |
| Honey bee toxicity | - | 0.9860 | 98.60% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6576 | 65.76% |
| Fish aquatic toxicity | + | 0.8751 | 87.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.22% | 97.25% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.18% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.14% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.68% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.79% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.10% | 92.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.63% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.41% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.11% | 93.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.82% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.59% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.96% | 93.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.92% | 97.50% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.41% | 99.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.05% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.20% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.90% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.10% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14160703 |
| LOTUS | LTS0057482 |
| wikiData | Q82438476 |