(5-Acetyloxy-2,3-dihydroxy-4,6-dimethoxyhexyl) acetate
| Internal ID | 9848a844-acb4-4964-b417-c91e33798d54 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (5-acetyloxy-2,3-dihydroxy-4,6-dimethoxyhexyl) acetate |
| SMILES (Canonical) | CC(=O)OCC(C(C(C(COC)OC(=O)C)OC)O)O |
| SMILES (Isomeric) | CC(=O)OCC(C(C(C(COC)OC(=O)C)OC)O)O |
| InChI | InChI=1S/C12H22O8/c1-7(13)19-5-9(15)11(16)12(18-4)10(6-17-3)20-8(2)14/h9-12,15-16H,5-6H2,1-4H3 |
| InChI Key | CKEURVPAKIFGCL-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 | + | 0.6804 | 68.04% |
| Caco-2 | - | 0.5623 | 56.23% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8740 | 87.40% |
| P-glycoprotein inhibitior | - | 0.8492 | 84.92% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | - | 0.5162 | 51.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.9150 | 91.50% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8883 | 88.83% |
| CYP2C8 inhibition | - | 0.9240 | 92.40% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.7130 | 71.30% |
| Eye corrosion | - | 0.8964 | 89.64% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.9069 | 90.69% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7198 | 71.98% |
| Micronuclear | - | 0.8326 | 83.26% |
| Hepatotoxicity | - | 0.6343 | 63.43% |
| skin sensitisation | - | 0.8360 | 83.60% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7830 | 78.30% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6922 | 69.22% |
| Acute Oral Toxicity (c) | III | 0.7919 | 79.19% |
| Estrogen receptor binding | - | 0.4922 | 49.22% |
| Androgen receptor binding | - | 0.8505 | 85.05% |
| Thyroid receptor binding | - | 0.5724 | 57.24% |
| Glucocorticoid receptor binding | - | 0.4760 | 47.60% |
| Aromatase binding | - | 0.7914 | 79.14% |
| PPAR gamma | - | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.7895 | 78.95% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6332 | 63.32% |
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 | 97.83% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.62% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.37% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.61% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.23% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.54% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.50% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163021153 |
| LOTUS | LTS0073924 |
| wikiData | Q104962247 |