6-Hydroxy-4-oxohexyl acetate
| Internal ID | 0d6317c0-9263-40a6-a431-42b8f2d065ef |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (6-hydroxy-4-oxohexyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O4/c1-7(10)12-6-2-3-8(11)4-5-9/h9H,2-6H2,1H3 |
| InChI Key | DMZIZFTYGQIAMJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H14O4 |
| Molecular Weight | 174.19 g/mol |
| Exact Mass | 174.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8515 | 85.15% |
| Caco-2 | + | 0.7729 | 77.29% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8541 | 85.41% |
| OATP2B1 inhibitior | - | 0.8470 | 84.70% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8525 | 85.25% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9560 | 95.60% |
| CYP3A4 substrate | - | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.8593 | 85.93% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.9003 | 90.03% |
| CYP2C8 inhibition | - | 0.9470 | 94.70% |
| CYP inhibitory promiscuity | - | 0.9545 | 95.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7513 | 75.13% |
| Eye corrosion | - | 0.7048 | 70.48% |
| Eye irritation | + | 0.9667 | 96.67% |
| Skin irritation | - | 0.7373 | 73.73% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6081 | 60.81% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5666 | 56.66% |
| skin sensitisation | - | 0.9236 | 92.36% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.8508 | 85.08% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7579 | 75.79% |
| Acute Oral Toxicity (c) | IV | 0.4717 | 47.17% |
| Estrogen receptor binding | - | 0.9572 | 95.72% |
| Androgen receptor binding | - | 0.8980 | 89.80% |
| Thyroid receptor binding | - | 0.8517 | 85.17% |
| Glucocorticoid receptor binding | - | 0.8322 | 83.22% |
| Aromatase binding | - | 0.8064 | 80.64% |
| PPAR gamma | - | 0.7364 | 73.64% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4471 | 44.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.62% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.39% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.85% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.00% | 97.29% |
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 | 139588593 |
| LOTUS | LTS0184557 |
| wikiData | Q103818534 |