(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane
| Internal ID | 870126e3-6e19-45b6-9f4c-ed518f963130 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H58O16/c1-31-13-17(35-5)21(38-8)23(18(36-6)14-32-2)44-29-28(42-12)26(22(39-9)20(43-29)16-34-4)46-30-27(41-11)25(40-10)24(45-30)19(37-7)15-33-3/h17-30H,13-16H2,1-12H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+/m1/s1 |
| InChI Key | ZQHHOGRMXOWTBF-YRXYDENBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H58O16 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.37248576 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane](https://plantaedb.com/storage/docs/compounds/2023/11/a67463c0-7f76-11ee-8bab-6faa05023d03.jpg "2D Structure of (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8441 | 84.41% |
| Caco-2 | - | 0.7023 | 70.23% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5430 | 54.30% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6281 | 62.81% |
| P-glycoprotein inhibitior | + | 0.6232 | 62.32% |
| P-glycoprotein substrate | - | 0.6117 | 61.17% |
| CYP3A4 substrate | + | 0.6342 | 63.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.9217 | 92.17% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.8893 | 88.93% |
| CYP1A2 inhibition | - | 0.8552 | 85.52% |
| CYP2C8 inhibition | - | 0.6788 | 67.88% |
| CYP inhibitory promiscuity | - | 0.8353 | 83.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5233 | 52.33% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | - | 0.8315 | 83.15% |
| Skin irritation | - | 0.8491 | 84.91% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5816 | 58.16% |
| Micronuclear | - | 0.7826 | 78.26% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7961 | 79.61% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.7756 | 77.56% |
| Estrogen receptor binding | + | 0.5879 | 58.79% |
| Androgen receptor binding | - | 0.5281 | 52.81% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.5839 | 58.39% |
| Aromatase binding | + | 0.6553 | 65.53% |
| PPAR gamma | - | 0.4831 | 48.31% |
| Honey bee toxicity | - | 0.5155 | 51.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7279 | 72.79% |
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 | 96.41% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.59% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 87.34% | 97.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.20% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.69% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.47% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.24% | 91.11% |
| CHEMBL1801 | P00747 | Plasminogen | 82.17% | 92.44% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
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 | 162880540 |
| LOTUS | LTS0251467 |
| wikiData | Q105381466 |