Glycoside
...
GD122095

Name:
Smiglaside A

Formula:
C48H52O23

Smiles:
COc1cc(C=CC(=O)OCC2OC(COC(=O)C=Cc3ccc(O)c(OC)c3)(OC3OC(COC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C2O)ccc1O

Aglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COC(C)=O.COc1cc(C=CC(=O)O)ccc1O

Sugarmoiety:
CC(=O)OC1C(O)OC(OC2(O)OC(O)C(O)C2O)C(OC(C)=O)C1O

Other Identifiers

Properties
HBA: 23 RingCount: 5
HBD: 5 FractionCSP3: 0.38
AlogP: 2.25 Num_rotatable_bonds: 20
MolWt: 996.92 Num_heavy_atoms: 71
TPSA: 314.33 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
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
AD00175
Formula: C10H10O4

Smiles:
COc1cc(C=CC(=O)O)ccc1O
HBA: 4 RingCount: 1
HBD: 2 FractionCSP3: 0.1
AlogP: 1.5 Num_rotatable_bonds: 3
MolWt: 194.19 Num_heavy_atoms: 14
TPSA: 66.76 NumAromaticRings: 1

Sugarmoiety
SD01778

CC(=O)OC1C(O)OC(OC2(O)OC(O)C(O)C2O)C(OC(C)=O)C1O