Details of the Drug

General Information of Drug (ID: DMD1KSW)

• Drug Name: Isomaltose
• Synonyms: Brachiose; DLRVVLDZNNYCBX-RTPHMHGBSA-N; ISOMALTOSE; Isomalto-oligosaccharide; Isomaltose, ~98% (TLC); SCHEMBL1782423; 499-40-1; 6-O-alpha-D-glucopyranosyl-D-glucopyranose; 6024AF; AKOS026749917; CHEBI:28189; CHEMBL66675; HMS2236B05; I0231; MFCD00065373; MLS001333223; MLS001333224; SMR000857202; alpha-1,6-Glucobiose; alpha-D-Glc-(1->6)-D-Glc; alpha-D-Glcp-(1->6)-D-Glcp; alpha-D-Glcp-(1-6)-D-Glcp; alpha-D-glucopyranosyl-(1-6)-D-glucopyranose; alpha-D-glucosyl-(1->6)-D-glucose
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 342.3
  Logarithm of the Partition Coefficient (xlogp); -4.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C12H22O11
  IUPAC Name: (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
  Canonical SMILES: C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
  InChI: DLRVVLDZNNYCBX-RTPHMHGBSA-N
  InChIKey: 1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1
• Cross-matching ID:
  PubChem CID: 439193
  ChEBI ID: CHEBI:28189
  CAS Number: 499-40-1
  INTEDE ID: DR2476

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Alpha-glucosidase (aglA) Main DME	DEST6E5	A0A173ZA10_9FIRM	Substrate	[1]

References

• [1] Novel alpha-glucosidase from human gut microbiome: substrate specificities and their switch. FASEB J. 2010 Oct;24(10):3939-49.