beta-Maltose

Details

• Internal ID: 168b6473-e827-49e6-a444-5921523c0888
• 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-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
• InChI Key: GUBGYTABKSRVRQ-QUYVBRFLSA-N
• Popularity: 139 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• 133-99-3
• beta-D-Maltose
• Maltose, beta-
• Maltose beta-anomer
• R4B6462NGR
• beta-D-glucopyranose, 4-O-alpha-D-glucopyranosyl-
• DTXSID901318570
• alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
• RefChem:937605
• GlyTouCan:G66120GK
• DTXCID803233
• G66120GK
• 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranose
• INSULIN, (ARG-INSULIN)
• 120022-04-0
• BETA-D-GLUCOPYRANOSYL(1-4)-D-GLUCOPYRANOSE
• beta-D-Cellobiose
• (2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal
• AI3-09089
• Maltose HH
• Maltose HHH
• Advantose 100
• D-Glucose, 4-O-alpha-D-glucopyranosyl-
• (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triol
• UNII-R4B6462NGR
• Maltroise
• 1wdr
• Glca1-4Glcb
• Glcalpha1-4Glcbeta
• Maltose (8CI)
• SUNMALT-S
• .BETA.-MALTOSE
• B-D-GLUCOPYRANOSE, 4-O-A-D-GLUCOPYRANOSYL-
• .BETA.-D-MALTOSE
• .BETA.-D-CELLOBIOSE
• SCHEMBL15064
• MALTOSE .BETA.-ANOMER
• .beta.-D-Glucopyranose, 4-O-.alpha.-D-glucopyranosyl-
• CHEMBL1908365
• HMS3264C14
• Pharmakon1600-01301024
• NSC760396
• alpha-D-Glcp-(1->4)-beta-D-Glcp
• AKOS016008531
• CCG-231520
• OM06621
• NCGC00389762-01
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
• BS-10031
• ST012003
• NS00069769
• C01971
• D70315
• 4-O-(alpha-D-Glucopyranosyl)-beta-D-glucopyranose
• F235561
• alpha-D-glucopyranose-(1->4)-beta-D-glucopyranose
• 857A38D2-86D7-41F1-BC3C-DADBC19CF9DC
• BRD-K74377520-001-01-7
• D-Glucose, 4-O-alpha-D-glucopyranosyl- (6CI,9CI)
• Q26914030
• 4-O-?-D-Glucopyranosyl-D-glucopyranose monohydrate;Maltose monohydrate
• (2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
• (2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
• (5S,2R,3R,4R,6R)-5-[(4S,5S,2R,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4 ,5,6-tetrahydropyran-2-yloxy)]-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-2, 3,4-triol
• N9S

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9680	96.80%
Caco-2	-	0.9398	93.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7116	71.16%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9630	96.30%
P-glycoprotein inhibitior	-	0.9209	92.09%
P-glycoprotein substrate	-	0.9852	98.52%
CYP3A4 substrate	-	0.5604	56.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9645	96.45%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9083	90.83%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.9610	96.10%
CYP2C8 inhibition	-	0.9339	93.39%
CYP inhibitory promiscuity	-	0.8898	88.98%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9614	96.14%
Skin irritation	-	0.8992	89.92%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4656	46.56%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.9455	94.55%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.7285	72.85%
Acute Oral Toxicity (c)	IV	0.6266	62.66%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.5844	58.44%
Thyroid receptor binding	+	0.6084	60.84%
Glucocorticoid receptor binding	-	0.8031	80.31%
Aromatase binding	+	0.7025	70.25%
PPAR gamma	+	0.5186	51.86%
Honey bee toxicity	-	0.5458	54.58%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8800	88.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.27%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.41%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	89.28%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.32%	96.09%
CHEMBL3589	P55263	Adenosine kinase	85.21%	98.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.94%	96.61%

Plants that contains it

• Lotus corniculatus subsp. corniculatus
• Lotus tenuis
• Panax ginseng
• Pogostemon cablin
• Rubia argyi

Cross-Links

• PubChem: 6255
• NPASS: NPC246558
• LOTUS: LTS0061751
• wikiData: Q26914030