Glycoside
...
GD037149

Name:
None

Formula:
C20H25O6N5

Smiles:
CC(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@H](CO)O[C@]1(C#N)c1ccc2c(N)ncnn12

Aglycone:
CC(C)C(=O)O.CC(C)C(=O)O.Nc1ncnn2cccc12

Sugarmoiety:
N#CC1(O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 11 RingCount: 3
HBD: 3 FractionCSP3: 0.55
AlogP: 0.56 Num_rotatable_bonds: 6
MolWt: 431.45 Num_heavy_atoms: 31
TPSA: 162.06 NumAromaticRings: 2

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD05072
Formula: C6H6N4

Smiles:
Nc1ncnn2cccc12
HBA: 4 RingCount: 2
HBD: 2 FractionCSP3: 0.0
AlogP: 0.31 Num_rotatable_bonds: 0
MolWt: 134.14 Num_heavy_atoms: 10
TPSA: 56.21 NumAromaticRings: 2

Sugarmoiety
SD01241

N#CC1(O)OC(CO)C(O)C1O