Glycoside
...
GD110388

Name:
None

Formula:
C25H27O12N3

Smiles:
CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1OC(C)=O

Aglycone:
COC(C)=O.Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCc1ccccc1

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1O

Other Identifiers

Properties
HBA: 15 RingCount: 3
HBD: 1 FractionCSP3: 0.4
AlogP: 2.65 Num_rotatable_bonds: 11
MolWt: 561.5 Num_heavy_atoms: 40
TPSA: 195.67 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
AD00044
Formula: C7H8O

Smiles:
OCc1ccccc1
HBA: 1 RingCount: 1
HBD: 1 FractionCSP3: 0.14
AlogP: 1.18 Num_rotatable_bonds: 1
MolWt: 108.14 Num_heavy_atoms: 8
TPSA: 20.23 NumAromaticRings: 1
AD29102
Formula: C6H5O4N3

Smiles:
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
HBA: 7 RingCount: 1
HBD: 2 FractionCSP3: 0.0
AlogP: 1.09 Num_rotatable_bonds: 2
MolWt: 183.12 Num_heavy_atoms: 13
TPSA: 112.3 NumAromaticRings: 1

Sugarmoiety
SD01061

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1O