Glycoside
...
GD002972

Name:
None

Formula:
C33H32O9N2S

Smiles:
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:
COC(C)=O.Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=S)[nH]2)cc1

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

Other Identifiers

Properties
HBA: 11 RingCount: 4
HBD: 0 FractionCSP3: 0.33
AlogP: 4.99 Num_rotatable_bonds: 8
MolWt: 632.69 Num_heavy_atoms: 45
TPSA: 143.15 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
AD02762
Formula: C19H14N2S

Smiles:
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=S)[nH]2)cc1
HBA: 2 RingCount: 3
HBD: 1 FractionCSP3: 0.05
AlogP: 5.26 Num_rotatable_bonds: 2
MolWt: 302.4 Num_heavy_atoms: 22
TPSA: 39.58 NumAromaticRings: 3

Sugarmoiety
SD00012

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