Glycoside
...
GD014802

Name:
None

Formula:
C43H43O18N2ClS

Smiles:
CC(=O)OC[C@@H]1O[C@@H](Oc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2C#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
COC(C)=O.COC(C)=O.N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1O

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC2OC(O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 20 RingCount: 5
HBD: 0 FractionCSP3: 0.45
AlogP: 4.0 Num_rotatable_bonds: 15
MolWt: 931.32 Num_heavy_atoms: 64
TPSA: 257.7 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
AD03030
Formula: C17H9ON2ClS

Smiles:
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1O
HBA: 3 RingCount: 3
HBD: 1 FractionCSP3: 0.0
AlogP: 4.71 Num_rotatable_bonds: 2
MolWt: 312.78 Num_heavy_atoms: 21
TPSA: 56.91 NumAromaticRings: 3

Sugarmoiety
SD00271

CC(=O)OC1C(O)OC(O)C(OC2OC(O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O