(5-Acetyloxy-3,4-dihydroxy-2,6-dimethoxyhexyl) acetate
| Internal ID | a5c69d35-3ee5-443b-b5bf-839a5d57e970 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (5-acetyloxy-3,4-dihydroxy-2,6-dimethoxyhexyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O8/c1-7(13)19-6-9(18-4)11(15)12(16)10(5-17-3)20-8(2)14/h9-12,15-16H,5-6H2,1-4H3 |
| InChI Key | LTMBYARLIAMJRR-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 | + | 0.6287 | 62.87% |
| Caco-2 | - | 0.6208 | 62.08% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7947 | 79.47% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8340 | 83.40% |
| P-glycoprotein inhibitior | - | 0.8323 | 83.23% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | - | 0.5307 | 53.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.8808 | 88.08% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7523 | 75.23% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.8968 | 89.68% |
| Eye irritation | - | 0.8588 | 85.88% |
| Skin irritation | - | 0.9128 | 91.28% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6861 | 68.61% |
| Micronuclear | - | 0.8426 | 84.26% |
| Hepatotoxicity | - | 0.6593 | 65.93% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7830 | 78.30% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7951 | 79.51% |
| Acute Oral Toxicity (c) | III | 0.7918 | 79.18% |
| Estrogen receptor binding | - | 0.5355 | 53.55% |
| Androgen receptor binding | - | 0.8123 | 81.23% |
| Thyroid receptor binding | - | 0.6113 | 61.13% |
| Glucocorticoid receptor binding | - | 0.4898 | 48.98% |
| Aromatase binding | - | 0.7650 | 76.50% |
| PPAR gamma | - | 0.6704 | 67.04% |
| Honey bee toxicity | - | 0.8267 | 82.67% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.5451 | 54.51% |
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 | 97.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.32% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.30% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.30% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.01% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.01% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163040387 |
| LOTUS | LTS0119981 |
| wikiData | Q105157019 |