alpha-D-Glucopyranoside, beta-D-fructofuranosyl O-alpha-D-galactopyranosyl-(1.fwdarw.6)-

Details

• Internal ID: 8259ebb0-6644-4770-a8de-63a6373bb2fe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2
• InChI Key: MUPFEKGTMRGPLJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₁₆
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.16903493 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: -5.80

Synonyms

• NSC2025
• .alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl O-.alpha.-D-galactopyranosyl-(1.fwdarw.6)-
• NSC170228
• 6227-50-5
• DTXSID50859429
• CHEBI:188714
• BCP30379
• NSC232077
• AKOS037622174
• NSC-232077
• 2-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• FT-0624366
• FT-0632258
• FT-0638560
• 8B9D7972-620D-470F-8E2C-4F757DDC627E
• Gossypose;.beta.-D-fructofuranosylO-.alpha.-D-galactopyranosyl-(1 inverted exclamation markE6)-.alpha.-D-Glucopyranoside
• InChI=1/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	16 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.45%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.21%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.80%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.32%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.19%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.75%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.65%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.41%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.66%	94.00%

Plants that contains it

• Arabidopsis thaliana
• Gentiana lutea
• Origanum vulgare
• Physcomitrella patens

Cross-Links

• PubChem: 219993
• LOTUS: LTS0213607
• wikiData: Q105172615