beta-D-glucose

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	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
SMILES (Canonical)	C(C1C(C(C(C(O1)O)O)O)O)O
SMILES (Isomeric)	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
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	4,151 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₆
Molecular Weight	180.16 g/mol
Exact Mass	180.06338810 g/mol
Topological Polar Surface Area (TPSA)	110.00 Å²
XlogP	-2.60
Atomic LogP (AlogP)	-3.22
H-Bond Acceptor	6
H-Bond Donor	5
Rotatable Bonds	1

Synonyms

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beta-D-glucopyranose

492-61-5

glucoside

beta-Dextrose

b-d-glucose

.beta.-D-Glucopyranose

beta-glucose

Curdlan

28905-12-6

Oxidase, glucose

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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
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

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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.

Cannabis sativa

Clerodendrum mandarinorum

Detarium microcarpum

Eclipta prostrata

Euphorbia plumerioides

Galactites tomentosus