Glycoside
GD017746
Name:
PRUNOSE IFormula:
C32H40O18Smiles:
CC(=O)OC[C@@H]1O[C@H](CO[C@@]2(COC(C)=O)O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@H](OC(C)=O)[C@H]2O)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(COC2(O)OC(O)C(OC(C)=O)C2O)C(O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.56 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 14 |
| MolWt: | 712.65 | Num_heavy_atoms: | 50 |
| TPSA: | 246.18 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
