Glycoside
GD032145
Name:
BRUCEOSIDE CFormula:
C32H42O16Smiles:
COC(=O)[C@@]12OC[C@@]34[C@H](OC(=O)C[C@@H]31)[C@H](OC(=O)C=C(C)C)[C@@H]1C(C)=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C[C@@]1(C)[C@H]4[C@H](O)[C@H]2OAglycone:
COC(=O)C12OCC34C(OC(=O)CC13)C(OC(=O)C=C(C)C)C1C(C)=C(O)C(=O)CC1(C)C4C(O)C2OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.75 |
| AlogP: | -2.22 | Num_rotatable_bonds: | 6 |
| MolWt: | 682.67 | Num_heavy_atoms: | 48 |
| TPSA: | 245.04 | NumAromaticRings: | 0 |
Unique Aglycone
AD20639
Formula: C26H32O11
Smiles:
COC(=O)C12OCC34C(OC(=O)CC13)C(OC(=O)C=C(C)C)C1C(C)=C(O)C(=O)CC1(C)C4C(O)C2O| HBA: | 11 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.69 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 520.53 | Num_heavy_atoms: | 37 |
| TPSA: | 165.89 | NumAromaticRings: | 0 |
