2-(6-hydroxyoctyl)-2H-furan-5-one
| Internal ID | 71f59236-088b-4397-998d-bb0927ae9ce8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-(6-hydroxyoctyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O3/c1-2-10(13)6-4-3-5-7-11-8-9-12(14)15-11/h8-11,13H,2-7H2,1H3 |
| InChI Key | GQVVVENSHMEKAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O3 |
| Molecular Weight | 212.28 g/mol |
| Exact Mass | 212.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7192 | 71.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6730 | 67.30% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8741 | 87.41% |
| P-glycoprotein inhibitior | - | 0.9559 | 95.59% |
| P-glycoprotein substrate | - | 0.7927 | 79.27% |
| CYP3A4 substrate | - | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.8600 | 86.00% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.7528 | 75.28% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.7790 | 77.90% |
| CYP2C8 inhibition | - | 0.9414 | 94.14% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6769 | 67.69% |
| Eye corrosion | - | 0.8707 | 87.07% |
| Eye irritation | + | 0.5902 | 59.02% |
| Skin irritation | + | 0.6480 | 64.80% |
| Skin corrosion | - | 0.7652 | 76.52% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6278 | 62.78% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5826 | 58.26% |
| skin sensitisation | - | 0.6786 | 67.86% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6240 | 62.40% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.6850 | 68.50% |
| Estrogen receptor binding | - | 0.6572 | 65.72% |
| Androgen receptor binding | - | 0.8091 | 80.91% |
| Thyroid receptor binding | - | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | + | 0.7092 | 70.92% |
| Aromatase binding | - | 0.7128 | 71.28% |
| PPAR gamma | - | 0.5193 | 51.93% |
| Honey bee toxicity | - | 0.9470 | 94.70% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6210 | 62.10% |
| Fish aquatic toxicity | + | 0.8526 | 85.26% |
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 | 96.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.75% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.25% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.20% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.32% | 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 | 163021218 |
| LOTUS | LTS0156521 |
| wikiData | Q104167401 |