(2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane
| Internal ID | 24c058ab-ac45-48da-9a1a-4c59bbf91a09 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiradylglycerols > Glycosyldialkylglycerols |
| IUPAC Name | (2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H50O13/c1-10-34-16(12-27-3)13-36-25-24(33-9)22(20(31-7)18(37-25)15-29-5)39-26-23(32-8)21(35-11-2)19(30-6)17(38-26)14-28-4/h16-26H,10-15H2,1-9H3/t16-,17+,18+,19-,20-,21+,22+,23+,24+,25-,26+/m1/s1 |
| InChI Key | ZNDCYIJHHOSFSM-VHHLZPAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H50O13 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane](https://plantaedb.com/storage/docs/compounds/2023/11/79b87d00-8045-11ee-9eeb-993e3476560b.jpg "2D Structure of (2S,3S,4S,5R,6S)-4-ethoxy-2-[(2R,3S,4S,5R,6S)-2-[(2R)-2-ethoxy-3-methoxypropoxy]-3,5-dimethoxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dimethoxy-6-(methoxymethyl)oxane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8383 | 83.83% |
| Caco-2 | - | 0.6181 | 61.81% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5904 | 59.04% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5255 | 52.55% |
| P-glycoprotein inhibitior | - | 0.4322 | 43.22% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | - | 0.6071 | 60.71% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.8487 | 84.87% |
| CYP2C8 inhibition | - | 0.6725 | 67.25% |
| CYP inhibitory promiscuity | - | 0.6448 | 64.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5010 | 50.10% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.7746 | 77.46% |
| Skin irritation | - | 0.8783 | 87.83% |
| Skin corrosion | - | 0.9736 | 97.36% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5641 | 56.41% |
| Micronuclear | - | 0.6926 | 69.26% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | - | 0.8162 | 81.62% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6454 | 64.54% |
| Acute Oral Toxicity (c) | III | 0.7953 | 79.53% |
| Estrogen receptor binding | + | 0.6043 | 60.43% |
| Androgen receptor binding | - | 0.5542 | 55.42% |
| Thyroid receptor binding | + | 0.5669 | 56.69% |
| Glucocorticoid receptor binding | + | 0.5721 | 57.21% |
| Aromatase binding | + | 0.6628 | 66.28% |
| PPAR gamma | - | 0.4840 | 48.40% |
| Honey bee toxicity | - | 0.6775 | 67.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 95.03% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.43% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.13% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.89% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.87% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.77% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.95% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.65% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.81% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.24% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.82% | 98.95% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 81.22% | 87.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.18% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.04% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162973957 |
| LOTUS | LTS0102701 |
| wikiData | Q105379977 |