Glycoside
GD151087
Name:
[3,4-bis(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-hydroxyoxan-2-yl]methyl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoateFormula:
C33H40O20Smiles:
C=CC1C(OC2OC(COC(=O)c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)C(OC(C)=O)C(OC(C)=O)C2O)OC=C2C(=O)OCCC21OAglycone:
C=CC1C(O)OC=C2C(=O)OCCC21O.COC(=O)c1cccc(O)c1OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.58 |
| AlogP: | -2.59 | Num_rotatable_bonds: | 11 |
| MolWt: | 756.66 | Num_heavy_atoms: | 53 |
| TPSA: | 292.96 | NumAromaticRings: | 1 |
Unique Aglycone
AD13512
Formula: C10H12O5
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21O| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.3 | Num_rotatable_bonds: | 1 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
AD16894
Formula: C8H8O4
Smiles:
COC(=O)c1cccc(O)c1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 0.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
