5,7-Di-N-acetyl-pseudaminic acid
| Internal ID | 3a4f1f1c-12d0-4f40-9e12-6ccdcbee31c1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > C-glucuronides |
| IUPAC Name | (2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1 |
| InChI Key | ZJOSXOOPEBJBMC-LJRWBPDUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H22N2O8 |
| Molecular Weight | 334.32 g/mol |
| Exact Mass | 334.13761566 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -2.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| Pse5,7Ac2 |
| 5,7-Bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid |
| 5,7-bis(acetylamino)-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid |
| 5,7-diacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid |
| (2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic acid |
| 6PZ |
| C20082 |
| Q27132547 |
| 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid |
| 5,7-diacetamido-3,5,7,9-tetradeoxy-l-glycero-alpha-l-manno-2-nonulopyranosonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9607 | 96.07% |
| Caco-2 | - | 0.8985 | 89.85% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5397 | 53.97% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9309 | 93.09% |
| P-glycoprotein inhibitior | - | 0.8857 | 88.57% |
| P-glycoprotein substrate | + | 0.5075 | 50.75% |
| CYP3A4 substrate | + | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.9602 | 96.02% |
| CYP2C19 inhibition | - | 0.9518 | 95.18% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | - | 0.9640 | 96.40% |
| CYP2C8 inhibition | - | 0.9549 | 95.49% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6637 | 66.37% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5583 | 55.83% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7811 | 78.11% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | - | 0.5604 | 56.04% |
| Androgen receptor binding | - | 0.6296 | 62.96% |
| Thyroid receptor binding | + | 0.5602 | 56.02% |
| Glucocorticoid receptor binding | - | 0.7375 | 73.75% |
| Aromatase binding | - | 0.8118 | 81.18% |
| PPAR gamma | - | 0.6142 | 61.42% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8768 | 87.68% |
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 | 99.56% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.47% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.14% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.79% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.70% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.61% | 95.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.13% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.08% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.80% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.68% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.16% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56927740 |
| LOTUS | LTS0047940 |
| wikiData | Q27132547 |