Glycoside
...
GD024171

Name:
None

Formula:
C46H73O18N

Smiles:
CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(=O)CCC(=O)O

Aglycone:
CC(C)CC(=O)O.COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1O.O=C(O)CCC(=O)O

Sugarmoiety:
CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1

Other Identifiers

Properties
HBA: 19 RingCount: 3
HBD: 3 FractionCSP3: 0.78
AlogP: 3.43 Num_rotatable_bonds: 16
MolWt: 928.08 Num_heavy_atoms: 65
TPSA: 249.42 NumAromaticRings: 0

Unique Aglycone
AD00281
Formula: C5H10O2

Smiles:
CC(C)CC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD04097
Formula: C22H34O8

Smiles:
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1O
HBA: 8 RingCount: 1
HBD: 2 FractionCSP3: 0.68
AlogP: 1.72 Num_rotatable_bonds: 4
MolWt: 426.51 Num_heavy_atoms: 30
TPSA: 119.36 NumAromaticRings: 0
AD05635
Formula: C4H6O4

Smiles:
O=C(O)CCC(=O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.5
AlogP: -0.06 Num_rotatable_bonds: 3
MolWt: 118.09 Num_heavy_atoms: 8
TPSA: 74.6 NumAromaticRings: 0

Sugarmoiety
SD00067

CC1OC(O)C(O)C(N(C)C)C1OC1CC(C)(O)C(O)C(C)O1