Glycoside
...
GD026493

Name:
PAEONOSIDE DECAACETATE

Formula:
C47H50O26

Smiles:
CC(=O)OC[C@@H]1O[C@H](Oc2cc(OC(C)=O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
CC(=O)Oc1ccc(-c2oc3cc(O)cc(OC(C)=O)c3c(=O)c2O)cc1.COC(C)=O.COC(C)=O

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

Other Identifiers

Properties
HBA: 26 RingCount: 5
HBD: 0 FractionCSP3: 0.47
AlogP: 2.23 Num_rotatable_bonds: 17
MolWt: 1030.89 Num_heavy_atoms: 73
TPSA: 330.13 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
AD17456
Formula: C19H14O8

Smiles:
CC(=O)Oc1ccc(-c2oc3cc(O)cc(OC(C)=O)c3c(=O)c2O)cc1
HBA: 8 RingCount: 3
HBD: 2 FractionCSP3: 0.11
AlogP: 2.72 Num_rotatable_bonds: 3
MolWt: 370.31 Num_heavy_atoms: 27
TPSA: 123.27 NumAromaticRings: 3

Sugarmoiety
SD00731

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