Glycoside
GD001685
Name:
(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl)methyl 3-methylbutanoateFormula:
C37H62O16Smiles:
CC(C)CC(=O)OC[C@@H]1O[C@@](COC(=O)CC(C)C)(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@H]1OC(=O)CC(C)CAglycone:
CC(C)CC(=O)O.CC(C)CC(=O)O.CC(C)CC(=O)O.COC(=O)CC(C)C.COC(=O)CC(C)CSugarmoiety:
OCC1OOC(CO)(OC2OC(CO)C(O)C(O)C2O)O1Other Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.86 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 20 |
| MolWt: | 762.89 | Num_heavy_atoms: | 53 |
| TPSA: | 219.88 | NumAromaticRings: | 0 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01663
Formula: C6H12O2
Smiles:
COC(=O)CC(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
