Glycoside
...
GD112239

Name:
None

Formula:
C29H32O9N2S

Smiles:
CCc1c(C)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1-c1ccccc1

Aglycone:
CCc1c(-c2ccccc2)[nH]c(=S)c(C#N)c1C.COC(C)=O

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

Other Identifiers

Properties
HBA: 11 RingCount: 3
HBD: 0 FractionCSP3: 0.45
AlogP: 3.88 Num_rotatable_bonds: 8
MolWt: 584.65 Num_heavy_atoms: 41
TPSA: 143.15 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
AD07335
Formula: C15H14N2S

Smiles:
CCc1c(-c2ccccc2)[nH]c(=S)c(C#N)c1C
HBA: 2 RingCount: 2
HBD: 1 FractionCSP3: 0.2
AlogP: 4.15 Num_rotatable_bonds: 2
MolWt: 254.36 Num_heavy_atoms: 18
TPSA: 39.58 NumAromaticRings: 2

Sugarmoiety
SD00012

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