Glycoside
GD014362
Name:
VANDATEROSIDE IIIFormula:
C52H60O24Smiles:
O=C(C=Cc1ccccc1)O[C@@H]1[C@H](O)[C@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)(Cc2ccc(O)cc2)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)O[C@H](CO)[C@H]1OAglycone:
O=C(CC(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1)OCc1ccc(O)cc1.O=C(O)C=Cc1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.44 |
| AlogP: | -2.01 | Num_rotatable_bonds: | 21 |
| MolWt: | 1069.03 | Num_heavy_atoms: | 76 |
| TPSA: | 377.04 | NumAromaticRings: | 4 |
Unique Aglycone
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD10569
Formula: C25H24O8
Smiles:
O=C(CC(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1)OCc1ccc(O)cc1| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.2 |
| AlogP: | 2.95 | Num_rotatable_bonds: | 9 |
| MolWt: | 452.46 | Num_heavy_atoms: | 33 |
| TPSA: | 133.52 | NumAromaticRings: | 3 |
