4alpha-(3,5-Dihydroxy-hexyl)-3alpha-methyl-2-oxetanone
| Internal ID | db2c75ca-9415-49cb-a7bd-dffbbe13b88a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,4R)-4-(3,5-dihydroxyhexyl)-3-methyloxetan-2-one |
| SMILES (Canonical) | CC1C(OC1=O)CCC(CC(C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](OC1=O)CCC(CC(C)O)O |
| InChI | InChI=1S/C10H18O4/c1-6(11)5-8(12)3-4-9-7(2)10(13)14-9/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8?,9-/m1/s1 |
| InChI Key | JJZVXCYJOAIQSX-SRKTWWLUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H18O4 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6985 | 69.85% |
| Caco-2 | + | 0.5089 | 50.89% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6960 | 69.60% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9602 | 96.02% |
| P-glycoprotein inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein substrate | - | 0.8588 | 85.88% |
| CYP3A4 substrate | - | 0.5749 | 57.49% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.5447 | 54.47% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.7858 | 78.58% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.8475 | 84.75% |
| CYP2C8 inhibition | - | 0.9942 | 99.42% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6261 | 62.61% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.8377 | 83.77% |
| Skin irritation | - | 0.5797 | 57.97% |
| Skin corrosion | - | 0.8331 | 83.31% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7158 | 71.58% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6440 | 64.40% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5101 | 51.01% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | III | 0.6622 | 66.22% |
| Estrogen receptor binding | - | 0.6660 | 66.60% |
| Androgen receptor binding | - | 0.7794 | 77.94% |
| Thyroid receptor binding | - | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | - | 0.6214 | 62.14% |
| Aromatase binding | - | 0.8590 | 85.90% |
| PPAR gamma | - | 0.8117 | 81.17% |
| Honey bee toxicity | - | 0.9199 | 91.99% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.7379 | 73.79% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.20% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.99% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.78% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.09% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584978 |
| LOTUS | LTS0123925 |
| wikiData | Q77379670 |