Glycoside
...
GD025502

Name:
SCAMMONIN 1

Formula:
C50H84O21

Smiles:
CC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@@H]3O[C@@H]4[C@H](O[C@H](CO)[C@H](O)[C@H]4O)O[C@H]4[C@H](OC(CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3OC(=O)C(C)CC)O[C@@H](C)[C@@H](O)[C@H]4O)[C@H](O)[C@H]1O

Aglycone:
CC=C(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(CO)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)CC

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 5
HBD: 7 FractionCSP3: 0.9
AlogP: 2.5 Num_rotatable_bonds: 12
MolWt: 1021.2 Num_heavy_atoms: 71
TPSA: 294.35 NumAromaticRings: 0

Unique Aglycone
AD00342
Formula: C5H8O2

Smiles:
CC=C(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.4
AlogP: 1.04 Num_rotatable_bonds: 1
MolWt: 100.12 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD01426
Formula: C39H68O16

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(CO)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)CC
HBA: 16 RingCount: 4
HBD: 6 FractionCSP3: 0.95
AlogP: 2.13 Num_rotatable_bonds: 8
MolWt: 792.96 Num_heavy_atoms: 55
TPSA: 229.36 NumAromaticRings: 0

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O