beta-D-Glucose pentaacetate

Details

• Internal ID: 5c53eec7-a0af-48ae-9cae-8baa6ae67c20
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1
• InChI Key: LPTITAGPBXDDGR-IBEHDNSVSA-N
• Popularity: 103 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₁₁
• Molecular Weight: 390.34 g/mol
• Exact Mass: 390.11621151 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 0.60

Synonyms

• 604-69-3
• V833P95COC
• [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
• DTXSID60861654
• beta-D-Glucopyranose, pentaacetate
• NSC-214078
• 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl acetate
• ((2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate
• RefChem:567575
• DTXCID801841936
• FEMA NO. 2524, BETA-
• glucose pentaacetate, (beta-(D))-
• 210-074-8
• 154395-36-5
• Penta-O-acetyl-beta-D-glucopyranose
• 1,2,3,4,6-Penta-O-acetyl-b-D-glucopyranose
• B-D-GLUCOSE PENTAACETATE
• MFCD00006597
• (2S,3R,4S,5R,6R)-6-(acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate
• 1,2,3,4,6-Penta-O-acetyl-beta-D-glucopyranose
• Glucopyranose, pentaacetate, .beta.-D-
• [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
• Pentaacetyl-.beta.-D-glucose
• .beta.-D-Glucose pentaacetate
• C16H22O11
• Pentaacetyl-.beta.-D-glucopyranose
• Penta-O-acetyl-.beta.-D-glucopyranose
• 1,2,3,4,6-Penta-O-acetyl-.beta.-D-glucopyranose
• 1,2,3,4,6-pentaacetate ss-D-glucopyranose
• Pentaacetyl-beta-D-glucose
• UNII-V833P95COC
• .beta.-D-Glucopyranose pentaacetate
• EINECS 210-074-8
• -D-Glucose pentaacetate
• Pentaacetyl-ss-D-glucos
• Acetyl 2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranoside
• SCHEMBL153070
• CHEMBL438446
• orb1299313
• penta-o-acetyl--d-glucopyranose
• |A-D-(+)-Glucose pentaacetate
• CHEBI:177390
• Penta-O-acetyl-ss-D-glucopyranose
• beta-D-Glucose pentaacetate, 98%
• Penta-O-acetyl-|?-D-glucopyranose
• .beta.-D-Glucopyranosyl pentaacetate
• EBC-12893
• s6241
• AKOS003628551
• AKOS007929951
• MP05836
• NSC 214078
• FEMA NO. 2524, .BETA.-
• GLUCOSE PENTAACETATE, .BETA.-D-
• PENTA-O-ACETYL-.BETA.-D-GLUCOSE
• AC-32130
• HY-22306
• SY011702
• PER-O-ACETYL-.BETA.-D-GLUCOPYRANOSE
• CS-0040474
• CS-0179262
• NS00043554
• P0028
• 2,3,4,6-Tetraacetyl-I(2)-acetyl-D-glucose
• EN300-268584
• F17505
• G-3000
• 1,2,3,4,6-penta-o-acetyl-beta-d-glucopyranoside
• F228050
• B-D-GLUCOPYRANOSE, 1,2,3,4,6-PENTAACETATE
• 1,2,3,4,6-Penta-O-acetylglucopyranose, .beta.-D-
• Q27291653
• Z1801318665
• .BETA.-D-GLUCOPYRANOSE, 1,2,3,4,6-PENTAACETATE
• 2,3,4,6-TETRA-O-ACETYL-.BETA.-D-GLUCOPYRANOSYL ACETATE
• (2S,3R,4S,5R,6R)-6-(acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayltetraacetate
• [(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetoxytetrahydropyran-2-yl]methyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	96.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.44%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.55%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.88%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	87.18%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.42%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.82%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	81.59%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.50%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.49%	99.17%

Plants that contains it

• Wendlandia tinctoria

Cross-Links

• PubChem: 2724702
• LOTUS: LTS0192549
• wikiData: Q27291653