Glycoside
...
GD111560

Name:
None

Formula:
C33H32O11N2

Smiles:
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1

Aglycone:
COC(C)=O.COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1

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

Other Identifiers

Properties
HBA: 13 RingCount: 4
HBD: 0 FractionCSP3: 0.33
AlogP: 3.32 Num_rotatable_bonds: 9
MolWt: 632.62 Num_heavy_atoms: 46
TPSA: 169.45 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
AD02556
Formula: C19H14O2N2

Smiles:
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1
HBA: 4 RingCount: 3
HBD: 1 FractionCSP3: 0.05
AlogP: 3.59 Num_rotatable_bonds: 3
MolWt: 302.33 Num_heavy_atoms: 23
TPSA: 65.88 NumAromaticRings: 3

Sugarmoiety
SD00012

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