Glycoside
...
GD139047

Name:
4-(acetyloxy)-6-[(acetyloxy)methyl]-5-(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxybenzoyl)-2-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl benzoate

Formula:
C46H54O24

Smiles:
C=CC1C(OC2OC(COC(C)=O)C(C(=O)c3cccc(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)c3O)C(OC(C)=O)C2OC(=O)c2ccccc2)OC=C2C(=O)OCCC21

Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.COC(C)=O.O=C(O)c1ccccc1.O=Cc1cccc(O)c1O

Sugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 7
HBD: 8 FractionCSP3: 0.54
AlogP: -1.74 Num_rotatable_bonds: 16
MolWt: 990.91 Num_heavy_atoms: 70
TPSA: 348.72 NumAromaticRings: 2

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
AD06795
Formula: C10H12O4

Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21
HBA: 4 RingCount: 2
HBD: 1 FractionCSP3: 0.5
AlogP: 0.58 Num_rotatable_bonds: 1
MolWt: 196.2 Num_heavy_atoms: 14
TPSA: 55.76 NumAromaticRings: 0
AD22473
Formula: C7H6O3

Smiles:
O=Cc1cccc(O)c1O
HBA: 3 RingCount: 1
HBD: 2 FractionCSP3: 0.0
AlogP: 0.91 Num_rotatable_bonds: 1
MolWt: 138.12 Num_heavy_atoms: 10
TPSA: 57.53 NumAromaticRings: 1

Sugarmoiety
SD08389

CC(=O)OC1C(O)C(O)OC(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O