(5-Acetyloxy-4-hydroxy-2,3,6-trimethoxyhexyl) acetate
| Internal ID | e8b79fd9-bb44-446e-b16d-fbbb34751305 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (5-acetyloxy-4-hydroxy-2,3,6-trimethoxyhexyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O8/c1-8(14)20-7-11(18-4)13(19-5)12(16)10(6-17-3)21-9(2)15/h10-13,16H,6-7H2,1-5H3 |
| InChI Key | OCLYKTNQKOGCEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H24O8 |
| Molecular Weight | 308.32 g/mol |
| Exact Mass | 308.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8021 | 80.21% |
| Caco-2 | + | 0.5823 | 58.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7127 | 71.27% |
| P-glycoprotein inhibitior | - | 0.7587 | 75.87% |
| P-glycoprotein substrate | - | 0.8585 | 85.85% |
| CYP3A4 substrate | + | 0.5055 | 50.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.9351 | 93.51% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.9108 | 91.08% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.9237 | 92.37% |
| CYP2C8 inhibition | - | 0.9207 | 92.07% |
| CYP inhibitory promiscuity | - | 0.9770 | 97.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6923 | 69.23% |
| Carcinogenicity (trinary) | Non-required | 0.6618 | 66.18% |
| Eye corrosion | - | 0.7193 | 71.93% |
| Eye irritation | - | 0.8337 | 83.37% |
| Skin irritation | - | 0.8921 | 89.21% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7400 | 74.00% |
| Micronuclear | - | 0.8626 | 86.26% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.7581 | 75.81% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7302 | 73.02% |
| Acute Oral Toxicity (c) | III | 0.8578 | 85.78% |
| Estrogen receptor binding | + | 0.5551 | 55.51% |
| Androgen receptor binding | - | 0.7873 | 78.73% |
| Thyroid receptor binding | - | 0.5249 | 52.49% |
| Glucocorticoid receptor binding | - | 0.4842 | 48.42% |
| Aromatase binding | - | 0.6932 | 69.32% |
| PPAR gamma | - | 0.6082 | 60.82% |
| Honey bee toxicity | - | 0.7737 | 77.37% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6040 | 60.40% |
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 | 96.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.07% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.74% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.97% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.50% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.26% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162953401 |
| LOTUS | LTS0020618 |
| wikiData | Q105189437 |