(5-Acetyloxy-2,6-dihydroxy-3,4-dimethoxyhexyl) acetate
| Internal ID | 8f5c6e12-3a7e-49fa-8b52-09860ab1b049 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (5-acetyloxy-2,6-dihydroxy-3,4-dimethoxyhexyl) acetate |
| SMILES (Canonical) | CC(=O)OCC(C(C(C(CO)OC(=O)C)OC)OC)O |
| SMILES (Isomeric) | CC(=O)OCC(C(C(C(CO)OC(=O)C)OC)OC)O |
| InChI | InChI=1S/C12H22O8/c1-7(14)19-6-9(16)11(17-3)12(18-4)10(5-13)20-8(2)15/h9-13,16H,5-6H2,1-4H3 |
| InChI Key | DUNNNAHMOCGXKR-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 | + | 0.8231 | 82.31% |
| Caco-2 | + | 0.4924 | 49.24% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7583 | 75.83% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | - | 0.8769 | 87.69% |
| P-glycoprotein substrate | - | 0.8965 | 89.65% |
| CYP3A4 substrate | - | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9075 | 90.75% |
| CYP2C9 inhibition | - | 0.9411 | 94.11% |
| CYP2C19 inhibition | - | 0.9349 | 93.49% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.9542 | 95.42% |
| CYP2C8 inhibition | - | 0.9506 | 95.06% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7835 | 78.35% |
| Eye corrosion | - | 0.7339 | 73.39% |
| Eye irritation | - | 0.9119 | 91.19% |
| Skin irritation | - | 0.8812 | 88.12% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6999 | 69.99% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6468 | 64.68% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.7927 | 79.27% |
| Estrogen receptor binding | - | 0.5917 | 59.17% |
| Androgen receptor binding | - | 0.7751 | 77.51% |
| Thyroid receptor binding | - | 0.5792 | 57.92% |
| Glucocorticoid receptor binding | - | 0.4907 | 49.07% |
| Aromatase binding | - | 0.7969 | 79.69% |
| PPAR gamma | - | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8903 | 89.03% |
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 | 97.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.24% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.26% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.05% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.39% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.88% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.62% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.10% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162968000 |
| LOTUS | LTS0104085 |
| wikiData | Q104989348 |