GlyTouCan:G10613SF
| Internal ID | bd3f1b86-9984-4727-b047-4f3c6ac63b87 |
| 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-4-[(2R,3R,4S,5R,6R)-4-[(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-carboxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H82N4O37/c1-13(61)51-25-17(65)5-49(80,47(76)77)89-40(25)36(19(67)7-55)85-43-28(54-16(4)64)39(31(71)23(11-59)81-43)88-46-35(75)42(32(72)24(12-60)84-46)91-50(48(78)79)6-18(66)26(52-14(2)62)41(90-50)37(20(68)8-56)86-44-27(53-15(3)63)38(30(70)22(10-58)82-44)87-45-34(74)33(73)29(69)21(9-57)83-45/h17-46,55-60,65-75,80H,5-12H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,76,77)(H,78,79)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,43-,44-,45-,46-,49-,50-/m0/s1 |
| InChI Key | GQSKCPQSGGVAOC-JTPWFWNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H82N4O37 |
| Molecular Weight | 1331.20 g/mol |
| Exact Mass | 1330.4657895 g/mol |
| Topological Polar Surface Area (TPSA) | 657.00 Ų |
| XlogP | -13.40 |
| Atomic LogP (AlogP) | -15.11 |
| H-Bond Acceptor | 35 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9933 | 99.33% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5682 | 56.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.5669 | 56.69% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8629 | 86.29% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.9411 | 94.11% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.9570 | 95.70% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9020 | 90.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.8343 | 83.43% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7894 | 78.94% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6950 | 69.50% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.5545 | 55.45% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7066 | 70.66% |
| Thyroid receptor binding | + | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | + | 0.5642 | 56.42% |
| PPAR gamma | + | 0.8069 | 80.69% |
| Honey bee toxicity | - | 0.7052 | 70.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8897 | 88.97% |
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 | 98.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.60% | 83.82% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.74% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.07% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.35% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.42% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.10% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.53% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.65% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.47% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.09% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.71% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.12% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
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 | 162884841 |
| LOTUS | LTS0129062 |
| wikiData | Q102165807 |