Glycoside
...
GD107890

Name:
None

Formula:
C21H25O9N2SBr

Smiles:
CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Aglycone:
COC(C)=O.NC(=S)Nc1ccccc1Br

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 11 RingCount: 2
HBD: 2 FractionCSP3: 0.48
AlogP: 1.82 Num_rotatable_bonds: 7
MolWt: 561.41 Num_heavy_atoms: 34
TPSA: 138.49 NumAromaticRings: 1

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD44359
Formula: C7H7N2SBr

Smiles:
NC(=S)Nc1ccccc1Br
HBA: 2 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: 2.1 Num_rotatable_bonds: 1
MolWt: 231.12 Num_heavy_atoms: 11
TPSA: 38.05 NumAromaticRings: 1

Sugarmoiety
SD00012

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O