Glycoside
...
GD031025

Name:
None

Formula:
C31H37O13N5S2

Smiles:
CCNC(S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)=C(C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1

Aglycone:
CCNC(S)=C(C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1.COC(C)=O

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

Other Identifiers

Properties
HBA: 18 RingCount: 3
HBD: 3 FractionCSP3: 0.45
AlogP: 2.19 Num_rotatable_bonds: 14
MolWt: 751.79 Num_heavy_atoms: 51
TPSA: 251.55 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
AD20034
Formula: C17H19O4N5S2

Smiles:
CCNC(S)=C(C#N)C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
HBA: 9 RingCount: 2
HBD: 3 FractionCSP3: 0.24
AlogP: 2.31 Num_rotatable_bonds: 7
MolWt: 421.5 Num_heavy_atoms: 28
TPSA: 137.12 NumAromaticRings: 2

Sugarmoiety
SD00012

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