Glycoside
GD001066
Name:
SITOINDOSIDE IXFormula:
C34H48O11Smiles:
CC1=C(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@]6(C)[C@H]4CC[C@@]23C)C1Aglycone:
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.82 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 6 |
| MolWt: | 632.75 | Num_heavy_atoms: | 45 |
| TPSA: | 175.51 | NumAromaticRings: | 0 |
Unique Aglycone
AD01113
Formula: C28H38O6
Smiles:
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.79 |
| AlogP: | 3.35 | Num_rotatable_bonds: | 3 |
| MolWt: | 470.61 | Num_heavy_atoms: | 34 |
| TPSA: | 96.36 | NumAromaticRings: | 0 |
