Glycoside
GD131174
Name:
2,6-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}benzoic acidFormula:
C21H24O14Smiles:
CC(=O)OCC1OC(Oc2cc(O)c(C(=O)O)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.O=C(O)c1c(O)cc(O)cc1OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.48 |
| AlogP: | 0.26 | Num_rotatable_bonds: | 8 |
| MolWt: | 500.41 | Num_heavy_atoms: | 35 |
| TPSA: | 201.42 | 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 |
AD46596
Formula: C7H6O5
Smiles:
O=C(O)c1c(O)cc(O)cc1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
