Glycoside
GD008311
Name:
[1S-(1Alpha,4Aalpha,5Alpha,7Alpha,7Aalpha]-7-(Acetyloxy)-1-(Beta-D-Glucopyranosyl)-1,4A,5,6,7,7A-Hexahydro-5-[(4-Hydroxy-3,5-Dimethoxybenzoyl)-7-Methylcyclopenta[C]Pyran-4-Carboxylic Acid Methyl EsterFormula:
C28H36O16Smiles:
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1[C@H](OC(=O)c1cc(OC)c(O)c(OC)c1)C[C@]2(C)OC(C)=OAglycone:
COC(=O)C1=COC(O)C2C1C(OC(=O)c1cc(OC)c(O)c(OC)c1)CC2(C)OC(C)=OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 9 |
| MolWt: | 628.58 | Num_heavy_atoms: | 44 |
| TPSA: | 226.2 | NumAromaticRings: | 1 |
Unique Aglycone
AD06647
Formula: C22H26O11
Smiles:
COC(=O)C1=COC(O)C2C1C(OC(=O)c1cc(OC)c(O)c(OC)c1)CC2(C)OC(C)=O| HBA: | 11 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 6 |
| MolWt: | 466.44 | Num_heavy_atoms: | 33 |
| TPSA: | 147.05 | NumAromaticRings: | 1 |
