Glycoside
GD135722
Name:
3-(acetyloxy)-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoic acidFormula:
C23H26O14Smiles:
CC(=O)OCC1OC(Oc2cc(OC(C)=O)cc(C(=O)O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)Oc1cc(O)cc(C(=O)O)c1.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.48 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 9 |
| MolWt: | 526.45 | Num_heavy_atoms: | 37 |
| TPSA: | 187.26 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD54874
Formula: C9H8O5
Smiles:
CC(=O)Oc1cc(O)cc(C(=O)O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.11 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 196.16 | Num_heavy_atoms: | 14 |
| TPSA: | 83.83 | NumAromaticRings: | 1 |
