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Neokestose

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 0ddb6a3c-5fbf-4239-b608-b598c71d35d6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
SMILES (Isomeric) C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O
InChI InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2
InChI Key HQFMTRMPFIZQJF-UHFFFAOYSA-N
Popularity 25 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32O16
Molecular Weight 504.40 g/mol
Exact Mass 504.16903493 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -5.50

Synonyms

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6G-kestotriose
3688-75-3
Neo-Kestose
2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CHEBI:175865
b-D-Fructofuranosyl 6-O-b-D-fructofuranosyl-a-D-glucopyranoside, 8CI
O-b-D-Fructofuranosyl-(2->6)-a-D-glucopyranosyl b-D-fructofuranoside

2D Structure

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2D Structure of Neokestose

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.17% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.14% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.33% 86.92%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 87.44% 97.25%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.99% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 83.67% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.04% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.17% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.80% 95.50%

Plants that contains it

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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.
Acer saccharum
Asparagus cochinchinensis

Cross-Links

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PubChem 102436
LOTUS LTS0116161
wikiData Q105032222