Glycoside
GD018247
Name:
Mandelalide AFormula:
C33H52O11Smiles:
CO[C@@H]1[C@H](O[C@@H]2C[C@@H]3CC=CC(=O)O[C@H](CO)C[C@H](O)[C@@H]4C[C@H](C)[C@H](CC=CC=C[C@H](C)C[C@H](C2)O3)O4)O[C@H](C)[C@H](O)[C@H]1OAglycone:
CC1C=CC=CCC2OC(CC2C)C(O)CC(CO)OC(=O)C=CCC2CC(O)CC(C1)O2Sugarmoiety:
COC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.79 |
| AlogP: | 2.34 | Num_rotatable_bonds: | 4 |
| MolWt: | 624.77 | Num_heavy_atoms: | 44 |
| TPSA: | 153.37 | NumAromaticRings: | 0 |
Unique Aglycone
AD12908
Formula: C26H40O7
Smiles:
CC1C=CC=CCC2OC(CC2C)C(O)CC(CO)OC(=O)C=CCC2CC(O)CC(C1)O2| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.73 |
| AlogP: | 2.83 | Num_rotatable_bonds: | 1 |
| MolWt: | 464.6 | Num_heavy_atoms: | 33 |
| TPSA: | 105.45 | NumAromaticRings: | 0 |
