Glycoside
GD021595
Name:
NoneFormula:
C52H76O16NISmiles:
C[C@@H]1CC[C@]2(OC1)O[C@@H]1CC3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CNC(=O)c7ccccc7I)[C@H](O[C@@H]7O[C@H](C)[C@H](O)[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]2CAglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.CNC(=O)c1ccccc1ISugarmoiety:
CC1OC(OC2C(O)OC(O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 10 |
| HBD: | 8 | FractionCSP3: | 0.83 |
| AlogP: | 3.28 | Num_rotatable_bonds: | 9 |
| MolWt: | 1098.08 | Num_heavy_atoms: | 70 |
| TPSA: | 244.55 | 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 |
AD12319
Formula: C8H8ONI
Smiles:
CNC(=O)c1ccccc1I| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.65 | Num_rotatable_bonds: | 1 |
| MolWt: | 261.06 | Num_heavy_atoms: | 11 |
| TPSA: | 29.1 | NumAromaticRings: | 1 |
