Glycoside
...
GD139423

Name:
Watterose I

Formula:
C49H58O27

Smiles:
CC(=O)OCC1OC(OC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C(CO)OC(OC3(COC(=O)c4ccccc4)OC(CO)C(O)C3OC(=O)c3ccccc3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Aglycone:
COC(=O)c1ccccc1.COC(C)=O.O=C(O)C=Cc1ccc(O)c(O)c1.O=C(O)c1ccccc1

Sugarmoiety:
OCC1OC(OC2C(OC3(O)OC(CO)C(O)C3O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 27 RingCount: 7
HBD: 12 FractionCSP3: 0.51
AlogP: -3.77 Num_rotatable_bonds: 19
MolWt: 1078.98 Num_heavy_atoms: 76
TPSA: 412.57 NumAromaticRings: 3

Unique Aglycone
AD00002
Formula: C7H6O2

Smiles:
O=C(O)c1ccccc1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 1.38 Num_rotatable_bonds: 1
MolWt: 122.12 Num_heavy_atoms: 9
TPSA: 37.3 NumAromaticRings: 1
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
AD00127
Formula: C9H8O4

Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1
HBA: 4 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: 1.2 Num_rotatable_bonds: 2
MolWt: 180.16 Num_heavy_atoms: 13
TPSA: 77.76 NumAromaticRings: 1
AD00480
Formula: C8H8O2

Smiles:
COC(=O)c1ccccc1
HBA: 2 RingCount: 1
HBD: 0 FractionCSP3: 0.12
AlogP: 1.47 Num_rotatable_bonds: 1
MolWt: 136.15 Num_heavy_atoms: 10
TPSA: 26.3 NumAromaticRings: 1

Sugarmoiety
SD05335

OCC1OC(OC2C(OC3(O)OC(CO)C(O)C3O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O