Beta-D-Glucose

Details

• Internal ID: 69af1398-0cb3-4473-b473-c1fe6800fbcd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
• InChI Key: WQZGKKKJIJFFOK-VFUOTHLCSA-N
• Popularity: 4,322 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₆
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.06338810 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -3.22
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• beta-D-glucopyranose
• 492-61-5
• beta-glucose
• CHEBI:15903
• J4R00M814D
• Beta-D-glucose anhydrous
• Beta-d-glucose, anhydrous
• DTXSID70883403
• RefChem:143637
• GlyTouCan:G71142DF
• DTXCID701022937
• G71142DF
• 207-756-2
• glucoside
• Glucose oxidase
• 9001-37-0
• beta-Dextrose
• 28905-12-6
• (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• b-d-glucose
• .beta.-D-Glucopyranose
• .beta.-D-Glucose
• .beta.-d-Glucose, anhydrous
• CHEMBL1614854
• (2R,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
• (+)-Glucose
• 4-Morpholineacetic acid, a-Methylene-, Methyl ester
• MFCD00063989
• 128009-02-9
• Oxidase, glucose
• Glucodin
• Meritose
• 136760-05-9
• Clintose L
• CPC hydrate
• Roferose ST
• Clearsweet 95
• Glucosides
• Callose
• Staleydex 95M
• ZYMOSAN
• .beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-phenyl-4-O-(phenylmethyl)-
• BGC
• Glucose, (beta-D)-Isomer
• UNII-J4R00M814D
• beta-D-Glucopyranose, anhydrous
• beta-d-glucoside
• beta -d-glucose
• -D-glucose
• beta-D-glucosides
• beta-D-Glc
• Glucose OxidaseGOD
• a beta-D-glucoside
• EINECS 207-756-2
• glucose oxidase from aspergillus niger
• 1,3-beta-D-Glucan
• beta-(1,3)-glucan
• I(2)-D-Glucopyranose
• ?-1,3-Glucan
• b-D-Glucose - 85%
• b-D-Glucose - 95%
• GLUCOSE, BETA-D-
• (1,2-beta-D-glucosyl)n
• (1->2)-beta-D-glucan
• (1->3)-beta-D-glucan
• (1->4)-beta-D-glucan
• (1->6)-beta-D-glucan
• GLUCOSE, .BETA.-D
• SCHEMBL25601
• (1->2)-beta-D-glucopyranan
• (1->3)-beta-D-glucopyranan
• (1->4)-beta-D-glucopyranan
• (1->6)-beta-D-glucopyranan
• SCHEMBL1267680
• CHEBI:18246
• CHEBI:22798
• CHEBI:27380
• CHEBI:27517
• CHEBI:37671
• Pharmakon1600-01300015
• .BETA.-D-GLUCOSE ANHYDROUS
• beta-D-glucose; D-glucose; glucose
• BDBM50240803
• NSC759603
• AKOS016010209
• DB02379
• MG09278
• MG64956
• NSC-759603
• YC46078
• ?-D-Glucose (contains alpha-D-Glucose)
• NCGC00263446-02
• Beta-D-glucose(contains alpha-D-glucose)
• BS-22220
• DA-62543
• HY-121965
• CS-0083772
• G0047
• NS00069369
• C00221
• D90709
• AE-562/43459286
• F241170
• 6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol
• Q23905968
• WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/
• 50986-29-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9302	93.02%
Caco-2	-	0.9596	95.96%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6869	68.69%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9797	97.97%
P-glycoprotein inhibitior	-	0.9764	97.64%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.7215	72.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9663	96.63%
CYP2C9 inhibition	-	0.9656	96.56%
CYP2C19 inhibition	-	0.9619	96.19%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.9808	98.08%
CYP2C8 inhibition	-	0.9849	98.49%
CYP inhibitory promiscuity	-	0.9725	97.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7079	70.79%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.8722	87.22%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6425	64.25%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.9255	92.55%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4783	47.83%
Acute Oral Toxicity (c)	IV	0.6206	62.06%
Estrogen receptor binding	-	0.9254	92.54%
Androgen receptor binding	-	0.7709	77.09%
Thyroid receptor binding	-	0.6626	66.26%
Glucocorticoid receptor binding	-	0.8363	83.63%
Aromatase binding	-	0.8221	82.21%
PPAR gamma	-	0.8546	85.46%
Honey bee toxicity	-	0.8601	86.01%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.9256	92.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	91.94%	95.93%
CHEMBL3589	P55263	Adenosine kinase	88.61%	98.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.54%	86.92%

Plants that contains it

• Blainvillea acmella
• Cannabis sativa
• Clerodendrum mandarinorum
• Detarium microcarpum
• Euphorbia plumerioides
• Galactites tomentosus
• Lagotis brevituba
• Ouratea semiserrata
• Phlomoides rotata
• Phoenix dactylifera
• Prunus domestica
• Rauvolfia serpentina
• Ruellia patula
• Salvia leptostachys
• Salvia miltiorrhiza
• Senecio scandens
• Senna alexandrina
• Swertia mussotii
• Symphytum tuberosum
• Withania somnifera

Cross-Links

• PubChem: 64689
• NPASS: NPC69445
• LOTUS: LTS0107522
• wikiData: Q23905968