[(2R,3S,4R,5R)-5,6-diacetyloxy-2,3,4-trimethoxyhexyl] acetate
| Internal ID | 6c2502f2-a2a4-4d41-ad7c-d43ecd796dd3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(2R,3S,4R,5R)-5,6-diacetyloxy-2,3,4-trimethoxyhexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O9/c1-9(16)22-7-12(19-4)14(20-5)15(21-6)13(24-11(3)18)8-23-10(2)17/h12-15H,7-8H2,1-6H3/t12-,13-,14+,15-/m1/s1 |
| InChI Key | RUAAXNGDIMCTCD-APIJFGDWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O9 |
| Molecular Weight | 350.36 g/mol |
| Exact Mass | 350.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R)-5,6-diacetyloxy-2,3,4-trimethoxyhexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4r5r-56-diacetyloxy-234-trimethoxyhexyl-acetate.jpg "2D Structure of [(2R,3S,4R,5R)-5,6-diacetyloxy-2,3,4-trimethoxyhexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9271 | 92.71% |
| Caco-2 | + | 0.6731 | 67.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8187 | 81.87% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6076 | 60.76% |
| P-glycoprotein substrate | - | 0.9268 | 92.68% |
| CYP3A4 substrate | - | 0.5793 | 57.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.9447 | 94.47% |
| CYP2C9 inhibition | - | 0.9087 | 90.87% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.9373 | 93.73% |
| CYP2C8 inhibition | - | 0.9717 | 97.17% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5723 | 57.23% |
| Carcinogenicity (trinary) | Non-required | 0.6746 | 67.46% |
| Eye corrosion | + | 0.6665 | 66.65% |
| Eye irritation | - | 0.5683 | 56.83% |
| Skin irritation | - | 0.8408 | 84.08% |
| Skin corrosion | - | 0.9856 | 98.56% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6907 | 69.07% |
| Micronuclear | - | 0.8226 | 82.26% |
| Hepatotoxicity | - | 0.5316 | 53.16% |
| skin sensitisation | - | 0.7964 | 79.64% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7426 | 74.26% |
| Acute Oral Toxicity (c) | III | 0.8379 | 83.79% |
| Estrogen receptor binding | + | 0.6987 | 69.87% |
| Androgen receptor binding | - | 0.7029 | 70.29% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.5889 | 58.89% |
| Aromatase binding | - | 0.5622 | 56.22% |
| PPAR gamma | + | 0.5985 | 59.85% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.6676 | 66.76% |
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 | 96.92% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162945052 |
| LOTUS | LTS0180012 |
| wikiData | Q105245527 |