Glycoside
...
GD096345

Name:
None

Formula:
C21H28O9N3

Smiles:
CC(=O)OC[C@H]1O[C@@H](n2cc(C3=CCC[N@H+](C)C3)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O

Aglycone:
COC(C)=O.C[NH+]1CCC=C(c2c[nH]c(=O)[nH]c2=O)C1

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

Other Identifiers

Properties
HBA: 12 RingCount: 3
HBD: 2 FractionCSP3: 0.57
AlogP: -1.84 Num_rotatable_bonds: 6
MolWt: 466.47 Num_heavy_atoms: 33
TPSA: 147.43 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
AD40974
Formula: C10H14O2N3

Smiles:
C[NH+]1CCC=C(c2c[nH]c(=O)[nH]c2=O)C1
HBA: 5 RingCount: 2
HBD: 3 FractionCSP3: 0.4
AlogP: -1.63 Num_rotatable_bonds: 1
MolWt: 208.24 Num_heavy_atoms: 15
TPSA: 70.16 NumAromaticRings: 1

Sugarmoiety
SD00105

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