Glycoside
GD036731
Name:
1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(2-methylpropyl)butanedioateFormula:
C42H58O23Smiles:
CC(=O)OC[C@@H]1O[C@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC(C)CC(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1.COC(C)=OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.64 |
| AlogP: | -3.61 | Num_rotatable_bonds: | 19 |
| MolWt: | 930.9 | Num_heavy_atoms: | 65 |
| TPSA: | 356.81 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD07301
Formula: C22H26O7
Smiles:
CC(C)CC(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 9 |
| MolWt: | 402.44 | Num_heavy_atoms: | 29 |
| TPSA: | 113.29 | NumAromaticRings: | 2 |
