Details of the Drug

General Information of Drug (ID: DM1R9GV)

Drug Name
Stachyose
Synonyms
D-Stachyose; Lupeose; Manneotetrose; Stachyose; Stachyose n-Hydrate; UQZIYBXSHAGNOE-XNSRJBNMSA-N; ZINC85544384; 470-55-3; 54261-98-2; AK111270; AKOS016009597; C01613; CC-34534; CHEBI:17164; CHEMBL1625803; Epitope ID:150068; MFCD00149457; NCGC00246978-01; O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside; SCHEMBL32922; Stachyose hydrate from Stachys tuberifera; alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf; bmse000240
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 666.6
Logarithm of the Partition Coefficient (xlogp) -8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 21
Chemical Identifiers
Formula
C24H42O21
IUPAC Name
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
InChIKey
UQZIYBXSHAGNOE-XNSRJBNMSA-N
Cross-matching ID
PubChem CID
439531
ChEBI ID
CHEMBL17164
CAS Number
470-55-3
INTEDE ID
DR2483
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.