[3,5-Diacetyloxy-6-[2-(3-acetyloxy-4-methoxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 043ce6af-2e3e-4466-ba07-9de065eaa0d4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3,5-diacetyloxy-6-[2-(3-acetyloxy-4-methoxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H48O21/c1-17(38)48-15-28-31(52-21(5)42)33(34(54-23(7)44)36(56-28)47-13-12-25-10-11-26(46-9)27(14-25)50-19(3)40)58-37-35(55-24(8)45)32(53-22(6)43)30(51-20(4)41)29(57-37)16-49-18(2)39/h10-11,14,28-37H,12-13,15-16H2,1-9H3 |
| InChI Key | RGYKXVDDEDXCHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H48O21 |
| Molecular Weight | 828.80 g/mol |
| Exact Mass | 828.26880854 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [3,5-Diacetyloxy-6-[2-(3-acetyloxy-4-methoxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cefeffd0-875d-11ee-b54b-7d5e9d041fac.jpg "2D Structure of [3,5-Diacetyloxy-6-[2-(3-acetyloxy-4-methoxyphenyl)ethoxy]-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9151 | 91.51% |
| Caco-2 | - | 0.8337 | 83.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8400 | 84.00% |
| OATP2B1 inhibitior | - | 0.5605 | 56.05% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | + | 0.8476 | 84.76% |
| P-glycoprotein substrate | - | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.8016 | 80.16% |
| CYP2C19 inhibition | - | 0.6839 | 68.39% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.6670 | 66.70% |
| CYP2C8 inhibition | + | 0.7334 | 73.34% |
| CYP inhibitory promiscuity | - | 0.6363 | 63.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6352 | 63.52% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.8817 | 88.17% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7135 | 71.35% |
| Micronuclear | - | 0.7767 | 77.67% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | - | 0.8759 | 87.59% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6505 | 65.05% |
| Acute Oral Toxicity (c) | III | 0.7997 | 79.97% |
| Estrogen receptor binding | + | 0.8045 | 80.45% |
| Androgen receptor binding | + | 0.5555 | 55.55% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.8081 | 80.81% |
| Aromatase binding | + | 0.6516 | 65.16% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.7230 | 72.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5448 | 54.48% |
| Fish aquatic toxicity | + | 0.7468 | 74.68% |
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 | 98.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.53% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.25% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.79% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.22% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.99% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.62% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.01% | 94.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.10% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.51% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162997319 |
| LOTUS | LTS0101175 |
| wikiData | Q105236152 |