Details of the Drug

General Information of Drug (ID: DM8VBQJ)

• Drug Name: LS-69767
• Synonyms: Dietade Dietary Foods; Fructooligosaccharides; Fructose, furanose form; Frutooligosaccharides; SCHEMBL3966; beta-D-Arabino-hexulose; beta-D-Fructose; beta-D-fructofuranose; beta-Fruit sugar; beta-Levulose; (2,1-beta-D-Fructosyl)n; (2->1)-beta-D-fructan; (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol; .beta.-D-Fructofuranose; 2x7x; 470-23-5; B986VTP17J; CAS-57-48-7; CHEBI:28645; DSSTox_CID_3081; DSSTox_GSID_23081; DSSTox_RID_76866; UNII-B986VTP17J; beta-D-fructofuranose (closed ring structure)
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 180.16
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C6H12O6
  IUPAC Name: (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
  Canonical SMILES: C(C1C(C(C(O1)(CO)O)O)O)O
  InChI: RFSUNEUAIZKAJO-ARQDHWQXSA-N
  InChIKey: 1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• Cross-matching ID:
  PubChem CID: 439709
  ChEBI ID: CHEBI:28645
  CAS Number: 53188-23-1
  INTEDE ID: DR2485

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Glycoside hydrolase (cscA)	DEH2VKT	CSCA_ECOLX	Substrate	[1]
Beta-galactosidase (bgaB)	DEIEY19	BGAL_CROS8	Substrate	[1]
Beta-galactosidase (bgaB)	DE0JX6R	BGAL1_ENTCL	Substrate	[1]
Beta-galactosidase (bgaB)	DE8J31V	A0A4Q7IW92_WEIPA	Substrate	[1]
Glycosyl hydrolase (glyH)	DEWNRL1	A0A379KQ43_PSEPU	Substrate	[1]
Glycosyl hydrolase (glyH)	DEDZECR	G1091_BACFN	Substrate	[1]
Glycosyl hydrolase (glyH)	DEPDE7J	C6LE20_9FIRM	Substrate	[1]

References

• [1] In vitro fermentation of fructooligosaccharides with human gut bacteria. Food Funct. 2015 Mar;6(3):947-54.