Glycoside
...
GD107486

Name:
None

Formula:
C21H25O11N3S

Smiles:
CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.NC(=S)Nc1ccccc1[N+](=O)[O-]

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

Other Identifiers

Properties
HBA: 14 RingCount: 2
HBD: 2 FractionCSP3: 0.48
AlogP: 0.96 Num_rotatable_bonds: 8
MolWt: 527.51 Num_heavy_atoms: 36
TPSA: 181.63 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
AD44317
Formula: C7H7O2N3S

Smiles:
NC(=S)Nc1ccccc1[N+](=O)[O-]
HBA: 5 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: 1.25 Num_rotatable_bonds: 2
MolWt: 197.22 Num_heavy_atoms: 13
TPSA: 81.19 NumAromaticRings: 1

Sugarmoiety
SD00012

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