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5-Acetamido-2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 448b22b8-dcf8-49c4-b9cf-d1605b783c08
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Neuraminic acids and derivatives > Neuraminic acids
IUPAC Name 5-acetamido-2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILES (Canonical) CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC(C(CO)NC(=O)C)C(C(CO)O)O)O)O
SMILES (Isomeric) CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC(C(CO)NC(=O)C)C(C(CO)O)O)O)O
InChI InChI=1S/C33H57N3O24/c1-10(42)34-13(5-37)26(21(48)15(46)6-38)57-31-25(52)29(27(18(9-41)56-31)58-30-20(36-12(3)44)24(51)23(50)17(8-40)55-30)60-33(32(53)54)4-14(45)19(35-11(2)43)28(59-33)22(49)16(47)7-39/h13-31,37-41,45-52H,4-9H2,1-3H3,(H,34,42)(H,35,43)(H,36,44)(H,53,54)
InChI Key YYMONVVGQUJSIH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H57N3O24
Molecular Weight 879.80 g/mol
Exact Mass 879.33319969 g/mol
Topological Polar Surface Area (TPSA) 443.00 Ų
XlogP -9.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Acetamido-2-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl)oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 98.87% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.87% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.45% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 89.21% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.39% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.99% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 85.90% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.87% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 85.32% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.31% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.96% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.70% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.51% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.08% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.70% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.27% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.40% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162931104
LOTUS LTS0083671
wikiData Q105176222