Details of the Drug

General Information of Drug (ID: DM16F75)

Drug Name
MUG trihydrate
Synonyms
4-methylumbelliferyl-beta-d-glucuronide; 4-Methylumbelliferone glucuronide; ARQXEQLMMNGFDU-JHZZJYKESA-N; MolMap_000057; ST044517; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid; 4-Methyl-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid; 4-Methylumbelliferyl beta-glucuronide; 4-Methylumbelliferyl glucuronide; 4-Methylumbelliferyl-beta-D-glucuronide; 4-methylumbelliferone beta-d-glucuronide; 6160-80-1; CHEBI:1904; MFCD00036772
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.29
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C16H16O9
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
Canonical SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
ARQXEQLMMNGFDU-JHZZJYKESA-N
InChIKey
1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
Cross-matching ID
PubChem CID
91553
ChEBI ID
CHEBI:1904
CAS Number
6160-80-1
INTEDE ID
DR2444

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucuronidase (uidA) DE5Z9QK A0A174H0E7_BACUN Substrate [1]
Beta-glucuronidase (uidA) DELQJ5O A0A174R8A7_BACUN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Three structurally and functionally distinct beta-glucuronidases from the human gut microbe Bacteroides uniformis. J Biol Chem. 2018 Nov 30;293(48):18559-18573.