Glycoside
...
GD027969

Name:
VERBASCOSIDE NONAACETATE

Formula:
C47H54O24

Smiles:
CC(=O)OC[C@@H]1O[C@H](OCCc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(=O)C=Cc1ccc(OC(C)=O)c(OC(C)=O)c1

Aglycone:
CC(=O)Oc1ccc(C=CC(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CCO)cc1OC(C)=O.COC(C)=O

Sugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)C(O)OC(O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 24 RingCount: 4
HBD: 0 FractionCSP3: 0.49
AlogP: 2.72 Num_rotatable_bonds: 19
MolWt: 1002.93 Num_heavy_atoms: 71
TPSA: 299.92 NumAromaticRings: 2

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
AD12286
Formula: C12H14O5

Smiles:
CC(=O)Oc1ccc(CCO)cc1OC(C)=O
HBA: 5 RingCount: 1
HBD: 1 FractionCSP3: 0.33
AlogP: 1.07 Num_rotatable_bonds: 4
MolWt: 238.24 Num_heavy_atoms: 17
TPSA: 72.83 NumAromaticRings: 1
AD17518
Formula: C13H12O6

Smiles:
CC(=O)Oc1ccc(C=CC(=O)O)cc1OC(C)=O
HBA: 6 RingCount: 1
HBD: 1 FractionCSP3: 0.15
AlogP: 1.64 Num_rotatable_bonds: 4
MolWt: 264.23 Num_heavy_atoms: 19
TPSA: 89.9 NumAromaticRings: 1

Sugarmoiety
SD00218

CC(=O)OC1C(C)OC(OC2C(O)C(O)OC(O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O