Glycoside
...
GD001737

Name:
None

Formula:
C54H80O19N2

Smiles:
C[C@@H]1CC[C@]2(OC1)O[C@@H]1CC3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@H](OCCNC(=O)c8ccc([N+](=O)[O-])cc8)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C

Aglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.O=C(NCCO)c1ccc([N+](=O)[O-])cc1

Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 10
HBD: 8 FractionCSP3: 0.83
AlogP: 2.6 Num_rotatable_bonds: 13
MolWt: 1061.23 Num_heavy_atoms: 75
TPSA: 296.92 NumAromaticRings: 1

Unique Aglycone
AD00005
Formula: C27H42O3

Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
HBA: 3 RingCount: 6
HBD: 1 FractionCSP3: 0.93
AlogP: 5.71 Num_rotatable_bonds: 0
MolWt: 414.63 Num_heavy_atoms: 30
TPSA: 38.69 NumAromaticRings: 0
AD01708
Formula: C9H10O4N2

Smiles:
O=C(NCCO)c1ccc([N+](=O)[O-])cc1
HBA: 6 RingCount: 1
HBD: 2 FractionCSP3: 0.22
AlogP: 0.32 Num_rotatable_bonds: 4
MolWt: 210.19 Num_heavy_atoms: 15
TPSA: 92.47 NumAromaticRings: 1

Sugarmoiety
SD00209

CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O