Details of the Drug

General Information of Drug (ID: DMSO8EU)

• Drug Name: Mannotetraose
• Synonyms: Mannotetraose; Q27132313; 51327-76-5; CHEBI:62973; Mannose, O-beta-D-mannopyranosyl-(1-4)-O-beta-D-mannopyranosyl-(1-4)-O-beta-D-mannopyranosyl-(1-4)-, D-; O-MTE; beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp; beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranosyl-(1->4)-D-mannopyranose
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 666.6
  Logarithm of the Partition Coefficient (xlogp); -9
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 21
• Chemical Identifiers:
  Formula: C24H42O21
  IUPAC Name: (2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
  Canonical SMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O)O
  InChI: LUEWUZLMQUOBSB-MHJOMNRISA-N
  InChIKey: 1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21?,22+,23+,24+/m1/s1
• Cross-matching ID:
  PubChem CID: 53477669
  ChEBI ID: CHEBI:62973
  CAS Number: 51327-76-5
  INTEDE ID: DR2694

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Beta-mannosidase (manB) Main DME	DE12T80	I8XYI3_9BACE	Substrate	[1]

References

• [1] Structure and function of Bs164 beta-mannosidase from Bacteroides salyersiae the founding member of glycoside hydrolase family GH164. J Biol Chem. 2020 Mar 27;295(13):4316-4326.