Methyl beta-D-glucopyranoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	79f9c412-80ef-4930-a522-6eee45e55ef1
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES (Canonical)	COC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric)	CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChI Key	HOVAGTYPODGVJG-XUUWZHRGSA-N
Popularity	534 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₇H₁₄O₆
Molecular Weight	194.18 g/mol
Exact Mass	194.07903816 g/mol
Topological Polar Surface Area (TPSA)	99.40 Å²
XlogP	-2.20
Atomic LogP (AlogP)	-2.57
H-Bond Acceptor	6
H-Bond Donor	4
Rotatable Bonds	2

Synonyms

Top

709-50-2

Methyl beta-D-glucoside

beta-Methylglucoside

beta-Methyl-D-glucoside

O1-Methyl-Glucose

Methyl hexopyranoside

Methyl-beta-D-glucopyranoside

1-O-Methyl-beta-D-glucopyranoside

beta-d-Methylglucopyranoside

CHEBI:320055

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9405	94.05%
Caco-2	-	0.8933	89.33%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7163	71.63%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9786	97.86%
P-glycoprotein inhibitior	-	0.9612	96.12%
P-glycoprotein substrate	-	0.9887	98.87%
CYP3A4 substrate	-	0.6018	60.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9688	96.88%
CYP2C9 inhibition	-	0.9535	95.35%
CYP2C19 inhibition	-	0.9453	94.53%
CYP2D6 inhibition	-	0.9548	95.48%
CYP1A2 inhibition	-	0.9648	96.48%
CYP2C8 inhibition	-	0.9516	95.16%
CYP inhibitory promiscuity	-	0.9437	94.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7096	70.96%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.9308	93.08%
Skin irritation	-	0.8784	87.84%
Skin corrosion	-	0.9693	96.93%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5371	53.71%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	-	0.7699	76.99%
skin sensitisation	-	0.9394	93.94%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5909	59.09%
Acute Oral Toxicity (c)	III	0.4849	48.49%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.7894	78.94%
Thyroid receptor binding	-	0.5576	55.76%
Glucocorticoid receptor binding	-	0.7186	71.86%
Aromatase binding	-	0.8623	86.23%
PPAR gamma	-	0.8306	83.06%
Honey bee toxicity	-	0.8460	84.60%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.9514	95.14%

Targets

Top

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.16%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.20%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.54%	99.17%

Plants that contains it

Top

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.

Platycodon grandiflorus

Rosa laevigata