Details of the Drug

General Information of Drug (ID: DMNUA6S)

Drug Name
Man-b-4MU
Synonyms
VZ29453; Man-b-4MU; 4-methylumbelliferyl beta-d-mannopyranoside; SCHEMBL308899; ZINC13536768; ZX-AFC001336; 4-Methyl-7-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one; 4-Methylumbelliferyl beta-D-mannopyranoside; 4-Methylumbelliferyl mannoside; 4-Methylumbelliferyl-beta-D-mannopyranoside; 4MUBM; 67909-30-2; 7-((2S,3R,4S,5S)-tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)-2H-pyran-2-yloxy)-4-methyl-2H-chromen-2-one; CHEMBL3797837; para-Methylumbelliferyl-beta-D-mannopyranoside
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.31
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H18O8
IUPAC Name
4-methyl-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O
InChI
YUDPTGPSBJVHCN-NZBFACKJSA-N
InChIKey
1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15+,16-/m1/s1
Cross-matching ID
PubChem CID
194267
CAS Number
67909-30-2
INTEDE ID
DR2466

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.