5-(7-Hydroxyoctyl)oxolan-2-one
| Internal ID | 5bb2f57d-1b43-48bb-bd91-7f06866fe333 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 5-(7-hydroxyoctyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O3/c1-10(13)6-4-2-3-5-7-11-8-9-12(14)15-11/h10-11,13H,2-9H2,1H3 |
| InChI Key | UWGTUGZQSDFAIK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H22O3 |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6458 | 64.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7387 | 73.87% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9514 | 95.14% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7680 | 76.80% |
| P-glycoprotein inhibitior | - | 0.9439 | 94.39% |
| P-glycoprotein substrate | - | 0.8944 | 89.44% |
| CYP3A4 substrate | - | 0.5169 | 51.69% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.9217 | 92.17% |
| CYP2C9 inhibition | - | 0.8945 | 89.45% |
| CYP2C19 inhibition | - | 0.8417 | 84.17% |
| CYP2D6 inhibition | - | 0.9628 | 96.28% |
| CYP1A2 inhibition | - | 0.8232 | 82.32% |
| CYP2C8 inhibition | - | 0.9747 | 97.47% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | - | 0.8376 | 83.76% |
| Eye irritation | + | 0.9076 | 90.76% |
| Skin irritation | + | 0.6829 | 68.29% |
| Skin corrosion | - | 0.6795 | 67.95% |
| Ames mutagenesis | - | 0.8083 | 80.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6880 | 68.80% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7603 | 76.03% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6348 | 63.48% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.6417 | 64.17% |
| Estrogen receptor binding | - | 0.8150 | 81.50% |
| Androgen receptor binding | - | 0.8861 | 88.61% |
| Thyroid receptor binding | - | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.5730 | 57.30% |
| Aromatase binding | - | 0.8632 | 86.32% |
| PPAR gamma | - | 0.5615 | 56.15% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6538 | 65.38% |
| Fish aquatic toxicity | + | 0.7751 | 77.51% |
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 | 94.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.26% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.20% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.99% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.79% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.68% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.40% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.03% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14496029 |
| LOTUS | LTS0180526 |
| wikiData | Q104199016 |