Glycoside
GD012717
Name:
6-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 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](CO)[C@H](OC(=O)c3cccc(O)c3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.O=C(O)c1cccc(O)c1OSugarmoiety:
OCC1OC(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 |
AD06796
Formula: C7H6O4
Smiles:
O=C(O)c1cccc(O)c1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 154.12 | Num_heavy_atoms: | 11 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
