Glycoside
...
GD021154

Name:
None

Formula:
C25H26O11N4

Smiles:
CC(=O)OC[C@@H]1O[C@H](Nc2c(C#N)cnn2-c2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.N#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N

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

Other Identifiers

Properties
HBA: 15 RingCount: 3
HBD: 2 FractionCSP3: 0.4
AlogP: 0.94 Num_rotatable_bonds: 9
MolWt: 558.5 Num_heavy_atoms: 40
TPSA: 205.37 NumAromaticRings: 2

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
AD14501
Formula: C11H8O2N4

Smiles:
N#Cc1cnn(-c2ccc(C(=O)O)cc2)c1N
HBA: 6 RingCount: 2
HBD: 3 FractionCSP3: 0.0
AlogP: 1.02 Num_rotatable_bonds: 2
MolWt: 228.21 Num_heavy_atoms: 17
TPSA: 104.93 NumAromaticRings: 2

Sugarmoiety
SD00012

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