Glycoside
GD008221
Name:
3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxy]oxan-4-yl benzoateFormula:
C26H22O13Smiles:
O=C(O[C@@H]1[C@H](O)[C@H](Oc2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)O[C@H](CO)[C@H]1O)c1ccccc1Aglycone:
O=C(O)c1ccccc1.O=c1c2cc(O)c(O)cc2oc2cc(O)c(O)c(O)c12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.23 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 5 |
| MolWt: | 542.45 | Num_heavy_atoms: | 39 |
| TPSA: | 216.58 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD06591
Formula: C13H8O7
Smiles:
O=c1c2cc(O)c(O)cc2oc2cc(O)c(O)c(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 0 |
| MolWt: | 276.2 | Num_heavy_atoms: | 20 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
