Glycoside
...
GD018307

Name:
None

Formula:
C27H25O10N3S

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

Aglycone:
COC(C)=O.N#Cc1c(S)[nH]c(=O)c(C#N)c1-c1ccccc1

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

Other Identifiers

Properties
HBA: 13 RingCount: 3
HBD: 0 FractionCSP3: 0.37
AlogP: 1.8 Num_rotatable_bonds: 7
MolWt: 583.58 Num_heavy_atoms: 41
TPSA: 184.01 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
AD12940
Formula: C13H7ON3S

Smiles:
N#Cc1c(S)[nH]c(=O)c(C#N)c1-c1ccccc1
HBA: 4 RingCount: 2
HBD: 1 FractionCSP3: 0.0
AlogP: 2.07 Num_rotatable_bonds: 1
MolWt: 253.29 Num_heavy_atoms: 18
TPSA: 80.44 NumAromaticRings: 2

Sugarmoiety
SD00012

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