(2R,3R,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,4R,5S)-2,4,5,6-tetramethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
| Internal ID | 74ff0628-9c16-4362-93bb-a80145686a7d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3R,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,4R,5S)-2,4,5,6-tetramethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H74O21/c1-40-16-21(44-5)26(46-7)29(59-38-35(53-14)31(49-10)27(47-8)23(57-38)17-41-2)22(45-6)20-55-37-34(52-13)33(51-12)30(25(56-37)19-43-4)60-39-36(54-15)32(50-11)28(48-9)24(58-39)18-42-3/h21-39H,16-20H2,1-15H3/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38-,39-/m0/s1 |
| InChI Key | WDCPBTBFNJOCCY-CJYCOGIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H74O21 |
| Molecular Weight | 879.00 g/mol |
| Exact Mass | 878.47225936 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,4R,5S)-2,4,5,6-tetramethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane](https://plantaedb.com/storage/docs/compounds/2023/11/ae76d1c0-85c5-11ee-b681-b350d53eaea4.jpg "2D Structure of (2R,3R,4S,5R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2R,3R,4R,5S)-2,4,5,6-tetramethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyhexoxy]-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8219 | 82.19% |
| Caco-2 | - | 0.7991 | 79.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5570 | 55.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9123 | 91.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4860 | 48.60% |
| P-glycoprotein inhibitior | + | 0.7111 | 71.11% |
| P-glycoprotein substrate | - | 0.6840 | 68.40% |
| CYP3A4 substrate | + | 0.6060 | 60.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.9342 | 93.42% |
| CYP2C19 inhibition | - | 0.8454 | 84.54% |
| CYP2D6 inhibition | - | 0.8986 | 89.86% |
| CYP1A2 inhibition | - | 0.8885 | 88.85% |
| CYP2C8 inhibition | - | 0.7207 | 72.07% |
| CYP inhibitory promiscuity | - | 0.8185 | 81.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5469 | 54.69% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | - | 0.8758 | 87.58% |
| Skin irritation | - | 0.8607 | 86.07% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4146 | 41.46% |
| Micronuclear | - | 0.7226 | 72.26% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8296 | 82.96% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6634 | 66.34% |
| Acute Oral Toxicity (c) | III | 0.8114 | 81.14% |
| Estrogen receptor binding | + | 0.6699 | 66.99% |
| Androgen receptor binding | - | 0.5144 | 51.44% |
| Thyroid receptor binding | - | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | + | 0.6241 | 62.41% |
| Aromatase binding | + | 0.6087 | 60.87% |
| PPAR gamma | + | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.5779 | 57.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6478 | 64.78% |
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 | 96.33% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.90% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.96% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.44% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.13% | 97.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.74% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.34% | 97.09% |
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 | 163189934 |
| LOTUS | LTS0188318 |
| wikiData | Q105363947 |