Polymaltose

Details

• Internal ID: adff4b0b-3899-4f09-a055-9804762343fb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
• SMILES (Canonical): C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
• InChI Key: DKXNBNKWCZZMJT-WUJBLJFYSA-N
• Popularity: 11 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): 197.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -5.55
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

• 66Y63L379N
• Maltose [JAN:NF]
• UNII-66Y63L379N
• (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
• 5-17-07-00189 (Beilstein Handbook Reference)
• 4-O-.alpha.-d-Glucopyranosyl-d-glucose
• MALTOSE [MI]
• SCHEMBL617748
• MALTOSE ANHYDROUS [II]
• DTXSID1023233
• MFCD00135877
• s4830
• D-Glucose,4-O-|A-D-glucopyranosyl-
• D-Maltose 1000 microg/mL in Water
• maltose anhydrous (1 ring structure)
• AKOS037643330
• CCG-267944
• NSC 760396
• 37417-41-7
• AS-14163
• EN300-1440179
• Q27887436
• Z2417557048
• (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-yloxy)hexanal
• (2R,3R,4R,5R)-2,3,5,6-TETRAHYDROXY-4-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}HEXANAL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9186	91.86%
Caco-2	-	0.9332	93.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7319	73.19%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9245	92.45%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9720	97.20%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.9400	94.00%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9753	97.53%
CYP2C19 inhibition	-	0.9666	96.66%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9707	97.07%
CYP2C8 inhibition	-	0.9221	92.21%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7437	74.37%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9870	98.70%
Skin irritation	-	0.8577	85.77%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4474	44.74%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9299	92.99%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5749	57.49%
Acute Oral Toxicity (c)	IV	0.6240	62.40%
Estrogen receptor binding	-	0.6416	64.16%
Androgen receptor binding	-	0.7315	73.15%
Thyroid receptor binding	-	0.5342	53.42%
Glucocorticoid receptor binding	-	0.5732	57.32%
Aromatase binding	+	0.5297	52.97%
PPAR gamma	-	0.6786	67.86%
Honey bee toxicity	-	0.7850	78.50%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.09%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.47%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.59%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.57%	99.17%
CHEMBL3589	P55263	Adenosine kinase	83.81%	98.05%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.91%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.50%	85.14%

Plants that contains it

• Vigna radiata

Cross-Links

• PubChem: 181526
• NPASS: NPC103933