Details of the Drug

General Information of Drug (ID: DML93TN)

• Drug Name: Kestose
• Synonyms: Kestose; Kestose, 6-; Q27133478; (Fruf)2 (Glc)1; 562-68-5; 6-Kestose; 6-kestotriose; AAE9A8CC-2223-4E2E-84C7-100A261F8834; Beta-D-Fructofuranosyl-(2->6)-Beta-D-Fructofuranosyl Alpha-D-Glucopyranoside; CHEBI:64833; EINECS 209-232-9; G7AZF7CGY8; O-beta-D-Fructofuranosyl-(2.6)-beta-D-fructofuranosyl-alpha-D-glucopyranoside; UNII-19B0LEI158 component ODEHMIGXGLNAKK-OESPXIITSA-N; UNII-G7AZF7CGY8; UNII-YUH1C99228 component ODEHMIGXGLNAKK-OESPXIITSA-N
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 504.4
  Logarithm of the Partition Coefficient (xlogp); -5.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C18H32O16
  IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
  Canonical SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)CO)O)O)O)O
  InChI: ODEHMIGXGLNAKK-OESPXIITSA-N
  InChIKey: 1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
• Cross-matching ID:
  PubChem CID: 9914062
  ChEBI ID: CHEBI:64833
  CAS Number: 562-68-5
  INTEDE ID: DR2670

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Sucrose phosphorylase (Spase)	DEJ4FO2	A0A0M4N1J6_BIFLN	Substrate	[1]
Beta-fructofuranosidase (BFRU)	DECWNTP	E1CPU3_BIFLN	Substrate	[1]
Sucrose-6-phosphate hydrolase scrB (ScrB)	DEICTXP	B0MAC0_ANACD	Substrate	[1]

References

• [1] Characterization of fructooligosaccharide-degrading enzymes in human commensal Bifidobacterium longum and Anaerostipes caccae. Biochem Biophys Res Commun. 2019 Oct 15;518(2):294-298.