Glycoside
GD151498
Name:
3'-O-Acetyl-4'-O-SulphodeglucoruscinFormula:
C40H60O16SSmiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(OS(=O)(=O)O)C(OC(C)=O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2CAglycone:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C.O=S(=O)(O)OSugarmoiety:
CC(=O)OC1C(O)COC(O)C1OC1OC(C)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.88 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 7 |
| MolWt: | 828.97 | Num_heavy_atoms: | 57 |
| TPSA: | 226.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD05472
Formula: C27H40O4
Smiles:
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C| HBA: | 4 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.85 |
| AlogP: | 4.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 428.61 | Num_heavy_atoms: | 31 |
| TPSA: | 58.92 | NumAromaticRings: | 0 |
