Glycoside
GD030904
Name:
[6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoateFormula:
C29H36O17Smiles:
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](COC(=O)c3cccc(O)c3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.COC(=O)c1cccc(O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.59 |
| AlogP: | -2.84 | Num_rotatable_bonds: | 9 |
| MolWt: | 656.59 | Num_heavy_atoms: | 46 |
| TPSA: | 260.59 | NumAromaticRings: | 1 |
Unique Aglycone
AD06795
Formula: C10H12O4
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | 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 |
