Glycoside
...
GD002198

Name:
None

Formula:
C34H38O13N4S

Smiles:
CSc1nc2c(c(=O)[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](OC(C)=O)[C@H]1OC(C)=O

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

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

Other Identifiers

Properties
HBA: 17 RingCount: 5
HBD: 1 FractionCSP3: 0.5
AlogP: 3.08 Num_rotatable_bonds: 9
MolWt: 742.76 Num_heavy_atoms: 52
TPSA: 223.63 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
AD02126
Formula: C20H20O4N4S

Smiles:
CSc1nc2c(c(=O)[nH]1)C(c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2
HBA: 8 RingCount: 4
HBD: 2 FractionCSP3: 0.35
AlogP: 3.6 Num_rotatable_bonds: 3
MolWt: 412.47 Num_heavy_atoms: 29
TPSA: 117.99 NumAromaticRings: 2

Sugarmoiety
SD00012

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