(5-Acetyloxy-4,6-dihydroxy-2,3-dimethoxyhexyl) acetate
| Internal ID | 6eb275cb-d535-4e12-8adf-c055bab0153e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5-acetyloxy-4,6-dihydroxy-2,3-dimethoxyhexyl) acetate |
| SMILES (Canonical) | CC(=O)OCC(C(C(C(CO)OC(=O)C)O)OC)OC |
| SMILES (Isomeric) | CC(=O)OCC(C(C(C(CO)OC(=O)C)O)OC)OC |
| InChI | InChI=1S/C12H22O8/c1-7(14)19-6-10(17-3)12(18-4)11(16)9(5-13)20-8(2)15/h9-13,16H,5-6H2,1-4H3 |
| InChI Key | LYWQZAIMCDNLTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O8 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5447 | 54.47% |
| Caco-2 | - | 0.5281 | 52.81% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7526 | 75.26% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8821 | 88.21% |
| P-glycoprotein inhibitior | - | 0.8809 | 88.09% |
| P-glycoprotein substrate | - | 0.8638 | 86.38% |
| CYP3A4 substrate | - | 0.5254 | 52.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9031 | 90.31% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.9054 | 90.54% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | - | 0.9443 | 94.43% |
| CYP inhibitory promiscuity | - | 0.9472 | 94.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.7522 | 75.22% |
| Eye corrosion | - | 0.9390 | 93.90% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.8914 | 89.14% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7146 | 71.46% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8275 | 82.75% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6609 | 66.09% |
| Acute Oral Toxicity (c) | III | 0.7178 | 71.78% |
| Estrogen receptor binding | - | 0.6147 | 61.47% |
| Androgen receptor binding | - | 0.7634 | 76.34% |
| Thyroid receptor binding | - | 0.5450 | 54.50% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7838 | 78.38% |
| PPAR gamma | - | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.7692 | 76.92% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8170 | 81.70% |
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 | 96.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.63% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.10% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.57% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.54% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.15% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162926709 |
| LOTUS | LTS0216803 |
| wikiData | Q105159651 |