Galf(b1-6)b-Gal
| Internal ID | 65de0d12-b4c4-4d37-9756-08e10336d005 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O11/c13-1-3(14)10-7(17)9(19)12(23-10)21-2-4-5(15)6(16)8(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+,11-,12-/m1/s1 |
| InChI Key | MFBRTXIZJUHGPH-IBLCYFAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H22O11 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -5.40 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9398 | 93.98% |
| Caco-2 | - | 0.8925 | 89.25% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6700 | 67.00% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | - | 0.9144 | 91.44% |
| P-glycoprotein substrate | - | 0.9427 | 94.27% |
| CYP3A4 substrate | - | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9748 | 97.48% |
| CYP2C9 inhibition | - | 0.9630 | 96.30% |
| CYP2C19 inhibition | - | 0.9341 | 93.41% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.9404 | 94.04% |
| CYP2C8 inhibition | - | 0.8846 | 88.46% |
| CYP inhibitory promiscuity | - | 0.9381 | 93.81% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6502 | 65.02% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.8671 | 86.71% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4336 | 43.36% |
| Micronuclear | - | 0.8941 | 89.41% |
| Hepatotoxicity | - | 0.7572 | 75.72% |
| skin sensitisation | - | 0.9449 | 94.49% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6250 | 62.50% |
| Acute Oral Toxicity (c) | IV | 0.4727 | 47.27% |
| Estrogen receptor binding | - | 0.7971 | 79.71% |
| Androgen receptor binding | - | 0.7760 | 77.60% |
| Thyroid receptor binding | + | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | - | 0.7085 | 70.85% |
| Aromatase binding | + | 0.6732 | 67.32% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8734 | 87.34% |
| Fish aquatic toxicity | - | 0.9406 | 94.06% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.94% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.72% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.63% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.79% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.38% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.52% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.71% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.65% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.92% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.42% | 97.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.40% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162866035 |
| LOTUS | LTS0243041 |
| wikiData | Q105162546 |