Hexyl-beta-glucopyranosyl-(1-2)-beta-glucopyranoside
| Internal ID | d9189b08-c0af-4237-a3eb-723be576d077 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-hexoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O11/c1-2-3-4-5-6-26-18-16(14(24)12(22)10(8-20)28-18)29-17-15(25)13(23)11(21)9(7-19)27-17/h9-25H,2-8H2,1H3/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18-/m1/s1 |
| InChI Key | XNWGHCFQUWCLDV-GSPJEIBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H34O11 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -2.79 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8189 | 81.89% |
| Caco-2 | - | 0.8408 | 84.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7641 | 76.41% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | - | 0.8432 | 84.32% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | + | 0.5383 | 53.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.8831 | 88.31% |
| CYP2C9 inhibition | - | 0.8781 | 87.81% |
| CYP2C19 inhibition | - | 0.7792 | 77.92% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.8744 | 87.44% |
| CYP2C8 inhibition | - | 0.7771 | 77.71% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6948 | 69.48% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9147 | 91.47% |
| Skin irritation | - | 0.8009 | 80.09% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6760 | 67.60% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.8771 | 87.71% |
| skin sensitisation | - | 0.9234 | 92.34% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.5277 | 52.77% |
| Estrogen receptor binding | - | 0.6130 | 61.30% |
| Androgen receptor binding | - | 0.5310 | 53.10% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | - | 0.5655 | 56.55% |
| Aromatase binding | + | 0.7796 | 77.96% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.9089 | 90.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5627 | 56.27% |
| Fish aquatic toxicity | + | 0.7973 | 79.73% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.08% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.58% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.34% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.62% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.28% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.25% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.43% | 85.94% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.38% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.06% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.08% | 87.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.07% | 92.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.84% | 99.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.79% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.16% | 91.81% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.52% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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