Glc(b1-3)GlcNAc(b1-7)b-NeuAc
| Internal ID | 104af0d5-1acf-43c5-8b3a-ccfea0cfafa1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Neuraminic acids and derivatives > Neuraminic acids |
| IUPAC Name | (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC1C(CC(OC1C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C)(C(=O)O)O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)(C(=O)O)O)O |
| InChI | InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(41,24(39)40)46-21(13)19(10(34)4-28)44-22-14(27-8(2)32)20(16(36)12(6-30)42-22)45-23-18(38)17(37)15(35)11(5-29)43-23/h9-23,28-30,33-38,41H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,39,40)/t9-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22-,23-,25-/m0/s1 |
| InChI Key | ZFDMUDJUFOKVCF-CHLZIZAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H42N2O19 |
| Molecular Weight | 674.60 g/mol |
| Exact Mass | 674.23817711 g/mol |
| Topological Polar Surface Area (TPSA) | 344.00 Ų |
| XlogP | -7.20 |
| Atomic LogP (AlogP) | -8.08 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9937 | 99.37% |
| Caco-2 | - | 0.8988 | 89.88% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5731 | 57.31% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7351 | 73.51% |
| P-glycoprotein inhibitior | - | 0.4364 | 43.64% |
| P-glycoprotein substrate | - | 0.5812 | 58.12% |
| CYP3A4 substrate | + | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.9132 | 91.32% |
| CYP2C9 inhibition | - | 0.9353 | 93.53% |
| CYP2C19 inhibition | - | 0.9391 | 93.91% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.9580 | 95.80% |
| CYP2C8 inhibition | - | 0.6592 | 65.92% |
| CYP inhibitory promiscuity | - | 0.9068 | 90.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6793 | 67.93% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9231 | 92.31% |
| Skin irritation | - | 0.8377 | 83.77% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7597 | 75.97% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6950 | 69.50% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6506 | 65.06% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | + | 0.7190 | 71.90% |
| Androgen receptor binding | + | 0.5658 | 56.58% |
| Thyroid receptor binding | - | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | + | 0.6191 | 61.91% |
| Aromatase binding | + | 0.6094 | 60.94% |
| PPAR gamma | + | 0.6432 | 64.32% |
| Honey bee toxicity | - | 0.7481 | 74.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8987 | 89.87% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.02% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.70% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.46% | 91.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.07% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.07% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.47% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.81% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.49% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.44% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.50% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.35% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.40% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162874539 |
| LOTUS | LTS0121694 |
| wikiData | Q105374048 |