Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside
| Internal ID | 0a397e33-51b6-43af-b9de-d76ea497e21c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC)CO)O)O)O)O)O |
| InChI | InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1 |
| InChI Key | ZUPSABSQBFCIOU-IBVRSMRASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H24O10 |
| Molecular Weight | 340.32 g/mol |
| Exact Mass | 340.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -3.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| methyl 2-O-alpha-L-fucopyranosyl-beta-D-galactoside |
| methyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside |
| 37288-45-2 |
| (2S,3S,4R,5S,6S)-2-(((2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3-yl)oxy)-6-methyltetrahydro-2H-pyran-3,4,5-triol |
| CHEBI:17512 |
| C04698 |
| Q27102435 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9466 | 94.66% |
| Caco-2 | - | 0.9039 | 90.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7064 | 70.64% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9467 | 94.67% |
| P-glycoprotein inhibitior | - | 0.8977 | 89.77% |
| P-glycoprotein substrate | - | 0.9433 | 94.33% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.9423 | 94.23% |
| CYP2C9 inhibition | - | 0.9460 | 94.60% |
| CYP2C19 inhibition | - | 0.9292 | 92.92% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.9629 | 96.29% |
| CYP2C8 inhibition | - | 0.9185 | 91.85% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7218 | 72.18% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.8941 | 89.41% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7094 | 70.94% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9404 | 94.04% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.6195 | 61.95% |
| Estrogen receptor binding | - | 0.7183 | 71.83% |
| Androgen receptor binding | - | 0.7729 | 77.29% |
| Thyroid receptor binding | + | 0.7189 | 71.89% |
| Glucocorticoid receptor binding | - | 0.6870 | 68.70% |
| Aromatase binding | + | 0.6629 | 66.29% |
| PPAR gamma | + | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.6978 | 69.78% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9052 | 90.52% |
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 | 93.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.15% | 97.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.23% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.72% | 86.92% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.25% | 98.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.02% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 440446 |
| LOTUS | LTS0272812 |
| wikiData | Q27102435 |