Glycoside
...
GD149097

Name:
None

Formula:
C34H54O16

Smiles:
CC(=O)OCC1OC(CO)(OC2OC(COC(C)=O)C(OC(=O)CCC(C)C)C(OC(=O)C=CC(C)C)C2OC(=O)CCC(C)C)C(O)C1O

Aglycone:
CC(C)C=CC(=O)O.CC(C)CCC(=O)O.CC(C)CCC(=O)O.COC(C)=O.COC(C)=O

Sugarmoiety:
OCC1(OC2OC(O)C(O)C(O)C2O)OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 2
HBD: 3 FractionCSP3: 0.79
AlogP: 1.48 Num_rotatable_bonds: 18
MolWt: 718.79 Num_heavy_atoms: 50
TPSA: 219.88 NumAromaticRings: 0

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
AD50140
Formula: C6H12O2

Smiles:
CC(C)CCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.83
AlogP: 1.51 Num_rotatable_bonds: 3
MolWt: 116.16 Num_heavy_atoms: 8
TPSA: 37.3 NumAromaticRings: 0
AD59622
Formula: C6H10O2

Smiles:
CC(C)C=CC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.5
AlogP: 1.28 Num_rotatable_bonds: 2
MolWt: 114.14 Num_heavy_atoms: 8
TPSA: 37.3 NumAromaticRings: 0

Sugarmoiety
SD00055

OCC1(OC2OC(O)C(O)C(O)C2O)OC(O)C(O)C1O