beta-D-Galactopyranose pentaacetate

Details

• Internal ID: 3b85c5c7-ef1c-4cab-88e6-a2b7bd645572
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl acetate
• 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
• InChI Key: LPTITAGPBXDDGR-UHFFFAOYSA-N
• Popularity: 11 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
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 11
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 1,2,3,4,6-Penta-O-acetyl-beta-D-glucose
• Pentaacetate alpha-L-Idopyranose
• beta-L-glucose pentaacetate
• 2152-77-4
• Glucopyranose, .alpha.-D-
• 1192012-92-2
• [3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methyl acetate
• .alpha.-D-Glucopyranose pentaacetate
• 16299-15-3
• .beta.-D-Galactose pentaacetate
• 1,2,3,4,6-Penta-O-acetyl-alpha,beta-D-Mannopyranoside
• alpha-D-Mannopyranose pentaacetate
• .beta.-D-Glucopyranose pentaacetate
• NSC-9290
• .beta.-D-Mannopyranose, pentaacetate
• MFCD00006597
• MFCD00063259
• MFCD00064071
• MFCD00069798
• MFCD05864874
• .beta.-D-Galactopyranose pentaacetate
• NSC-119335
• NSC-214078
• Glucopyranose, pentaacetate, .alpha.-D-
• 1,2,3,4,6-Penta-O-acetylhexopyranose #
• 1,2,3,4,6-penta-O-acetyl-beta-D-galactose
• ALPHA-L-IDOPYRANOSE PENTAACETATE
• a-D-Glucose pentaacetate
• |?-D-Glucosepentaacetate
• Glucopyranose, .beta.-D-
• Mannopyranose, .beta.-D-
• dl-altropyranose pentaacetate
• Mannopyranose, .alpha.-D-
• Acetyl 2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranoside
• SCHEMBL278810
• beta-D-Allopyranose pentaacetate
• D-Glucose pentaacetate; Glucopyranose pentaacetate; Glucose pentaacetate
• NSC1353
• NSC9290
• .beta.-D-Mannopyranose pentaacetate
• BCP31721
• BCP31722
• BCP31733
• NSC-1353
• NSC51251
• .alpha.-D-Mannopyranose pentaacetate
• .beta.-D-Glucopyranose, pentaacetate
• NSC-51251
• NSC119334
• NSC119335
• NSC214078
• NSC231827
• .alpha.-D-Mannopyranose, pentaacetate
• AKOS015966669
• NSC-119334
• NSC-231827
• SB48828
• AS-15391
• BP-24062
• BP-30236
• BP-30243
• BP-30260
• SY011701
• SY011702
• SY018921
• SY067795
• SY249812
• SY356450
• FT-0606179
• FT-0621963
• FT-0622902
• FT-0632508
• FT-0632509
• FT-0635165
• FT-0641463
• FT-0657706
• FT-0668996
• FT-0670276
• FT-0673571
• 1,2,3,4,6-Penta-O-acetyl-a-D-mannopyranose
• EN300-297427
• 1,3,4,6-Penta-O-acetyl-.beta.-D-glucopyranose
• A825613
• (3,4,5,6-tetraacetyloxyoxan-2-yl)methyl ethanoate
• [3,4,5,6-tetrakis(acetyloxy)oxan-2-yl]methylacetate
• acetic acid (3,4,5,6-tetraacetyloxy-2-oxanyl)methyl ester
• B2705-117203
• B2705-176975
• Pyrrolo[1,2-a]quinoxaline,1,2,3,3a,4,5-hexahydro-(8CI,9CI)
• a-D-Mannose pentaacetate;1,2,3,4,6-Penta-O-acetyl-a-D-mannopyranose
• Acetic Acid 2,4,5-Triacetoxy-6-acetoxymethyltetrahydropyran-3-yl Ester
• 6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl (3R,4R,5R,6R)-Tetraacetate
• Glucose pentaacetate;Pentaacetyl-alpha-D-glucose;Penta-O-acetyl-alpha-D-glucopyranose
• 144071-49-8
• 4257-94-7
• Penta-O-acetyl-beta-D-glucopyranose;(c)micro-D-Glucose pentaacetate;Beta-Pentacetylglucose;1,2,3,4,6-Penta-O-acetyl-b-D-glucopyranose

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9134	91.34%
Caco-2	+	0.5506	55.06%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8180	81.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.8988	89.88%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5905	59.05%
P-glycoprotein inhibitior	-	0.4504	45.04%
P-glycoprotein substrate	-	0.9897	98.97%
CYP3A4 substrate	-	0.5130	51.30%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.9407	94.07%
CYP2C9 inhibition	-	0.9751	97.51%
CYP2C19 inhibition	-	0.9315	93.15%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8624	86.24%
CYP2C8 inhibition	-	0.9486	94.86%
CYP inhibitory promiscuity	-	0.9184	91.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7073	70.73%
Eye corrosion	-	0.8834	88.34%
Eye irritation	-	0.6405	64.05%
Skin irritation	-	0.7889	78.89%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5911	59.11%
Micronuclear	-	0.5967	59.67%
Hepatotoxicity	-	0.6017	60.17%
skin sensitisation	-	0.8857	88.57%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5451	54.51%
Acute Oral Toxicity (c)	III	0.7256	72.56%
Estrogen receptor binding	+	0.7398	73.98%
Androgen receptor binding	-	0.7566	75.66%
Thyroid receptor binding	+	0.5177	51.77%
Glucocorticoid receptor binding	-	0.5882	58.82%
Aromatase binding	-	0.6627	66.27%
PPAR gamma	+	0.6432	64.32%
Honey bee toxicity	-	0.8723	87.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.4466	44.66%

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: 79064
• LOTUS: LTS0058129
• wikiData: Q105155351