Glycoside
...
GD016606

Name:
None

Formula:
C25H30O9N2S

Smiles:
CC(=O)OCC1OC(n2c3c(cc(C#N)c2=S)CCCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:
COC(C)=O.N#Cc1cc2c([nH]c1=S)CCCCC2

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

Other Identifiers

Properties
HBA: 11 RingCount: 3
HBD: 0 FractionCSP3: 0.6
AlogP: 2.61 Num_rotatable_bonds: 6
MolWt: 534.59 Num_heavy_atoms: 37
TPSA: 143.15 NumAromaticRings: 1

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
AD11936
Formula: C11H12N2S

Smiles:
N#Cc1cc2c([nH]c1=S)CCCCC2
HBA: 2 RingCount: 2
HBD: 1 FractionCSP3: 0.45
AlogP: 2.88 Num_rotatable_bonds: 0
MolWt: 204.3 Num_heavy_atoms: 14
TPSA: 39.58 NumAromaticRings: 1

Sugarmoiety
SD00012

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