Glycoside
...
GD116396

Name:
Agabrittonoside A

Formula:
C55H88O27

Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C

Aglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC3(C)C1C2C

Sugarmoiety:
OCC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 27 RingCount: 11
HBD: 15 FractionCSP3: 0.96
AlogP: -4.92 Num_rotatable_bonds: 13
MolWt: 1181.28 Num_heavy_atoms: 82
TPSA: 414.21 NumAromaticRings: 0

Unique Aglycone
AD13433
Formula: C27H42O4

Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC3(C)C1C2C
HBA: 4 RingCount: 6
HBD: 2 FractionCSP3: 0.93
AlogP: 4.68 Num_rotatable_bonds: 0
MolWt: 430.63 Num_heavy_atoms: 31
TPSA: 58.92 NumAromaticRings: 0

Sugarmoiety
SD01317

OCC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O