Glycoside
...
GD024167

Name:
None

Formula:
C31H34O10N4S2

Smiles:
CSc1nc2c(c(=S)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.CSc1nc2c(c(=S)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2

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

Other Identifiers

Properties
HBA: 14 RingCount: 5
HBD: 1 FractionCSP3: 0.48
AlogP: 4.52 Num_rotatable_bonds: 8
MolWt: 686.77 Num_heavy_atoms: 47
TPSA: 180.26 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
AD16163
Formula: C20H20O3N4S2

Smiles:
CSc1nc2c(c(=S)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
HBA: 7 RingCount: 4
HBD: 2 FractionCSP3: 0.35
AlogP: 4.97 Num_rotatable_bonds: 3
MolWt: 428.54 Num_heavy_atoms: 29
TPSA: 100.92 NumAromaticRings: 2

Sugarmoiety
SD00105

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