4-(3,5-Dihydroxyheptyl)-3-methyloxetan-2-one
| Internal ID | 74b76109-64ef-44db-8653-032c1db6a099 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-(3,5-dihydroxyheptyl)-3-methyloxetan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O4/c1-3-8(12)6-9(13)4-5-10-7(2)11(14)15-10/h7-10,12-13H,3-6H2,1-2H3 |
| InChI Key | VPQIWJPLJXTRDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20O4 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8082 | 80.82% |
| Caco-2 | + | 0.5384 | 53.84% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7248 | 72.48% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9032 | 90.32% |
| P-glycoprotein inhibitior | - | 0.9648 | 96.48% |
| P-glycoprotein substrate | - | 0.7485 | 74.85% |
| CYP3A4 substrate | - | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.5406 | 54.06% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.7299 | 72.99% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.9858 | 98.58% |
| CYP inhibitory promiscuity | - | 0.9612 | 96.12% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8082 | 80.82% |
| Skin irritation | - | 0.6568 | 65.68% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6387 | 63.87% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5013 | 50.13% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.6703 | 67.03% |
| Estrogen receptor binding | - | 0.7466 | 74.66% |
| Androgen receptor binding | - | 0.7162 | 71.62% |
| Thyroid receptor binding | - | 0.6631 | 66.31% |
| Glucocorticoid receptor binding | - | 0.6620 | 66.20% |
| Aromatase binding | - | 0.8708 | 87.08% |
| PPAR gamma | - | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8054 | 80.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.23% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.97% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.71% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.45% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.39% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.00% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162974447 |
| LOTUS | LTS0033651 |
| wikiData | Q104199680 |