Glycoside
...
GD091497

Name:
None

Formula:
C18H20O9N4

Smiles:
CC(=O)OC[C@H]1O[C@@H](n2cc(-c3ncc[nH]3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O

Aglycone:
COC(C)=O.O=c1[nH]cc(-c2ncc[nH]2)c(=O)[nH]1

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

Other Identifiers

Properties
HBA: 13 RingCount: 3
HBD: 2 FractionCSP3: 0.44
AlogP: -0.75 Num_rotatable_bonds: 6
MolWt: 436.38 Num_heavy_atoms: 31
TPSA: 171.67 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
AD39933
Formula: C7H6O2N4

Smiles:
O=c1[nH]cc(-c2ncc[nH]2)c(=O)[nH]1
HBA: 6 RingCount: 2
HBD: 3 FractionCSP3: 0.0
AlogP: -0.55 Num_rotatable_bonds: 1
MolWt: 178.15 Num_heavy_atoms: 13
TPSA: 94.4 NumAromaticRings: 2

Sugarmoiety
SD00105

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