Glycoside
GD027646
Name:
CimicifugosideFormula:
C37H54O11Smiles:
CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](OC2OCC(O)C(O)C2O)C(C)(C)[C@H]4CC=C3[C@]2(C)C[C@@H]3OC4(C[C@H](C)[C@H]3[C@]12C)OC(O)[C@]1(C)O[C@H]41Aglycone:
CC(=O)OC1CC23CC24CCC(O)C(C)(C)C4CC=C3C2(C)CC3OC4(CC(C)C3C12C)OC(O)C1(C)OC41Sugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 9 |
| HBD: | 4 | FractionCSP3: | 0.92 |
| AlogP: | 2.95 | Num_rotatable_bonds: | 3 |
| MolWt: | 674.83 | Num_heavy_atoms: | 48 |
| TPSA: | 156.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD18142
Formula: C32H46O7
Smiles:
CC(=O)OC1CC23CC24CCC(O)C(C)(C)C4CC=C3C2(C)CC3OC4(CC(C)C3C12C)OC(O)C1(C)OC41| HBA: | 7 | RingCount: | 8 |
| HBD: | 2 | FractionCSP3: | 0.91 |
| AlogP: | 4.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 542.71 | Num_heavy_atoms: | 39 |
| TPSA: | 97.75 | NumAromaticRings: | 0 |
