Glycoside
...
GD009384

Name:
None

Formula:
C28H29O11N3S

Smiles:
CC(=O)OC[C@@H]1O[C@H](n2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.O=[N+]([O-])c1ccc(CSC2=Nc3ccccc3[N]2)cc1

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

Other Identifiers

Properties
HBA: 14 RingCount: 4
HBD: 0 FractionCSP3: 0.39
AlogP: 3.49 Num_rotatable_bonds: 10
MolWt: 615.62 Num_heavy_atoms: 43
TPSA: 175.39 NumAromaticRings: 3

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
AD07360
Formula: C14H10O2N3S

Smiles:
O=[N+]([O-])c1ccc(CSC2=Nc3ccccc3[N]2)cc1
HBA: 5 RingCount: 3
HBD: 0 FractionCSP3: 0.07
AlogP: 3.77 Num_rotatable_bonds: 3
MolWt: 284.32 Num_heavy_atoms: 20
TPSA: 69.6 NumAromaticRings: 2

Sugarmoiety
SD00012

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