Glycoside
...
GD018052

Name:
PAEONIDANIN E

Formula:
C46H54O21

Smiles:
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]21O[C@H]1O[C@@H](CO[C@@H]2O[C@]3(C)CC(=O)[C@@H]4C[C@@]3(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@]24COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O

Aglycone:
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O.COC1OC2(C)CC(=O)C3CC2(O)C13COC(=O)c1ccccc1

Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 14
HBD: 8 FractionCSP3: 0.67
AlogP: -1.83 Num_rotatable_bonds: 14
MolWt: 942.92 Num_heavy_atoms: 67
TPSA: 305.35 NumAromaticRings: 2

Unique Aglycone
AD00766
Formula: C17H18O6

Smiles:
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21O
HBA: 6 RingCount: 7
HBD: 2 FractionCSP3: 0.59
AlogP: 0.82 Num_rotatable_bonds: 3
MolWt: 318.33 Num_heavy_atoms: 23
TPSA: 85.22 NumAromaticRings: 1
AD08967
Formula: C18H20O6

Smiles:
COC1OC2(C)CC(=O)C3CC2(O)C13COC(=O)c1ccccc1
HBA: 6 RingCount: 5
HBD: 1 FractionCSP3: 0.56
AlogP: 1.31 Num_rotatable_bonds: 4
MolWt: 332.35 Num_heavy_atoms: 24
TPSA: 82.06 NumAromaticRings: 1

Sugarmoiety
SD00628

OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O