5-Methoxy-2-(methoxymethyl)-6-(1,2,4,5,6-pentamethoxyhexan-3-yloxy)-4-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxyoxan-3-ol
| Internal ID | 8e1c1139-be8e-496b-ab55-7aba42455b8b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 5-methoxy-2-(methoxymethyl)-6-(1,2,4,5,6-pentamethoxyhexan-3-yloxy)-4-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxyoxan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H54O15/c1-15-20(35-7)24(37-9)26(39-11)27(40-15)43-23-19(29)16(12-30-2)41-28(25(23)38-10)42-22(18(34-6)14-32-4)21(36-8)17(33-5)13-31-3/h15-29H,12-14H2,1-11H3 |
| InChI Key | NUXGIAJNTOJSIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H54O15 |
| Molecular Weight | 630.70 g/mol |
| Exact Mass | 630.34627101 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7344 | 73.44% |
| Caco-2 | - | 0.7561 | 75.61% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6448 | 64.48% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.8982 | 89.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7534 | 75.34% |
| P-glycoprotein inhibitior | - | 0.4414 | 44.14% |
| P-glycoprotein substrate | - | 0.6308 | 63.08% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.9519 | 95.19% |
| CYP2C9 inhibition | - | 0.9183 | 91.83% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.9403 | 94.03% |
| CYP2C8 inhibition | - | 0.7662 | 76.62% |
| CYP inhibitory promiscuity | - | 0.9367 | 93.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8890 | 88.90% |
| Skin irritation | - | 0.8687 | 86.87% |
| Skin corrosion | - | 0.9754 | 97.54% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5400 | 54.00% |
| Micronuclear | - | 0.7526 | 75.26% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8705 | 87.05% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8088 | 80.88% |
| Acute Oral Toxicity (c) | III | 0.7759 | 77.59% |
| Estrogen receptor binding | + | 0.6175 | 61.75% |
| Androgen receptor binding | - | 0.6205 | 62.05% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.5384 | 53.84% |
| Aromatase binding | + | 0.6828 | 68.28% |
| PPAR gamma | + | 0.5466 | 54.66% |
| Honey bee toxicity | - | 0.6338 | 63.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.6944 | 69.44% |
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 | 96.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.83% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.64% | 95.58% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.25% | 97.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.67% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.78% | 97.36% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.71% | 97.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.50% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.49% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163086153 |
| LOTUS | LTS0023995 |
| wikiData | Q105186076 |