Details of the Drug

General Information of Drug (ID: DMTKLH8)

Drug Name
Melibiose
Synonyms
D-Gal-alpha(1->6)-D-glucose; D-Gal-alpha1->6D-Glucose; D-Melibiose; D-mellibiose; Gal-alpha(1,6)Glc; SCHEMBL2504901; alpha-D-Gal-(1->6)-D-Glc; melibiose; 585-99-9; 6-(alpha-D-galactosido)-D-glucose; 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose; 6-O-alpha-D-Galactopyranosyl-D-glucopyranose; CHEBI:28053; Epitope ID:140529; M0050; alpha-D-Galp-(1->6)-D-Glc; alpha-D-Galp-(1->6)-D-Glcp; alpha-D-galactopyranosyl-1-6-D-glucopyranose; alpha-D-galactosyl-(1->6)-D-glucose; bmse000233
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 342.3
Logarithm of the Partition Coefficient (xlogp) -4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C12H22O11
IUPAC Name
(3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
InChI
DLRVVLDZNNYCBX-ABXHMFFYSA-N
InChIKey
1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1
Cross-matching ID
PubChem CID
440658
ChEBI ID
CHEBI:28053
CAS Number
585-99-9
INTEDE ID
DR2489

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-fructofuranosidase (BFRU) DEET5ZQ A0A089QDN8_9LACO Substrate [1]
Alpha-galactosidase (melA) DEUOBTJ A0A564RX90_STRTR Substrate [2]
Alpha-galactosidase (melA) DEY2UXF A0A385XL22_9LACO Substrate [1]
Alpha-galactosidase (melA) DE3N1MH A0A378HFS0_LACBR Substrate [1]
Alpha-galactosidase (melA) DEKI69B A0A5P0VEV3_LACBU Substrate [1]
Alpha-galactosidase (melA) DEBK21A Q6IYF5_LACFE Substrate [1]
Beta-fructofuranosidase (BFRU) DE5EODL A0A089QDN8_9LACO Substrate [1]
Beta-fructofuranosidase (BFRU) DER8TO2 A0A089QDN8_9LACO Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Alpha-glactosidase activity of lactobacilli. Appl Microbiol. 1973 Nov;26(5):783-8.
2 Use of an alpha-galactosidase gene as a food-grade selection marker for Streptococcus thermophilus. J Dairy Sci. 2005 Jul;88(7):2341-7.