GlcNAc(b1-4)a-Rha
| Internal ID | d6ac5013-bedd-4e60-aa1b-1dc40a007113 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25NO10/c1-4-12(10(20)11(21)13(22)23-4)25-14-7(15-5(2)17)9(19)8(18)6(3-16)24-14/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7+,8+,9+,10-,11+,12-,13+,14-/m0/s1 |
| InChI Key | AAXKQQFZVKGBOL-FIKQEHDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H25NO10 |
| Molecular Weight | 367.35 g/mol |
| Exact Mass | 367.14784599 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -4.23 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| RefChem:937995 |
| GlyTouCan:G26167VE |
| G26167VE |
| N-((2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-((2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl)acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9797 | 97.97% |
| Caco-2 | - | 0.9239 | 92.39% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6449 | 64.49% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | - | 0.3459 | 34.59% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | - | 0.8553 | 85.53% |
| P-glycoprotein substrate | - | 0.8540 | 85.40% |
| CYP3A4 substrate | + | 0.5542 | 55.42% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.9620 | 96.20% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.9468 | 94.68% |
| CYP2C8 inhibition | - | 0.9344 | 93.44% |
| CYP inhibitory promiscuity | - | 0.8036 | 80.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7146 | 71.46% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9919 | 99.19% |
| Skin irritation | - | 0.8489 | 84.89% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6143 | 61.43% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | - | 0.4940 | 49.40% |
| Androgen receptor binding | - | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | - | 0.7123 | 71.23% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.7690 | 76.90% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9041 | 90.41% |
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 | 93.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.97% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.88% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.85% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.73% | 91.24% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.42% | 81.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.31% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.82% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91851015 |
| LOTUS | LTS0110295 |
| wikiData | Q104908422 |