Glycoside
...
GD156352

Name:
Smilaside I

Formula:
C42H44O19

Smiles:
COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)cc3)(OC3OC(COC(C)=O)C(O)C(O)C3O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)ccc1O

Aglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)cc1.COC(C)=O.O=C(O)C=Cc1ccc(O)cc1

Sugarmoiety:
OC1OC(OC2(O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 19 RingCount: 5
HBD: 7 FractionCSP3: 0.33
AlogP: 1.09 Num_rotatable_bonds: 16
MolWt: 852.8 Num_heavy_atoms: 61
TPSA: 283.73 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
AD00020
Formula: C10H10O3

Smiles:
COC(=O)C=Cc1ccc(O)cc1
HBA: 3 RingCount: 1
HBD: 1 FractionCSP3: 0.1
AlogP: 1.58 Num_rotatable_bonds: 2
MolWt: 178.19 Num_heavy_atoms: 13
TPSA: 46.53 NumAromaticRings: 1
AD00021
Formula: C9H8O3

Smiles:
O=C(O)C=Cc1ccc(O)cc1
HBA: 3 RingCount: 1
HBD: 2 FractionCSP3: 0.0
AlogP: 1.49 Num_rotatable_bonds: 2
MolWt: 164.16 Num_heavy_atoms: 12
TPSA: 57.53 NumAromaticRings: 1
AD00132
Formula: C11H12O4

Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1
HBA: 4 RingCount: 1
HBD: 1 FractionCSP3: 0.18
AlogP: 1.59 Num_rotatable_bonds: 3
MolWt: 208.21 Num_heavy_atoms: 15
TPSA: 55.76 NumAromaticRings: 1

Sugarmoiety
SD00058

OC1OC(OC2(O)OC(O)C(O)C2O)C(O)C(O)C1O