Glycoside
...
GD024562

Name:
None

Formula:
C33H34O10N2S

Smiles:
CC(=O)OC[C@@H]1O[C@H](n2c(-c3cccs3)cc(-c3ccc(C(C)C)cc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
CC(C)c1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1.COC(C)=O

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

Other Identifiers

Properties
HBA: 12 RingCount: 4
HBD: 0 FractionCSP3: 0.39
AlogP: 4.49 Num_rotatable_bonds: 9
MolWt: 650.71 Num_heavy_atoms: 46
TPSA: 160.22 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
AD12109
Formula: C19H16ON2S

Smiles:
CC(C)c1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1
HBA: 3 RingCount: 3
HBD: 1 FractionCSP3: 0.16
AlogP: 4.77 Num_rotatable_bonds: 3
MolWt: 320.42 Num_heavy_atoms: 23
TPSA: 56.65 NumAromaticRings: 3

Sugarmoiety
SD00012

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