Glycoside
GD114562
Name:
3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 4'-(benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxo-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylateFormula:
C38H52O23Smiles:
CC1COC2(CC1OC(=O)c1ccccc1)OC1CC(C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)CC(O)C1(O)C2=OAglycone:
CC1COC2(CC1OC(=O)c1ccccc1)OC1CC(C(=O)O)CC(O)C1(O)C2=OSugarmoiety:
OCC1OC(O)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.76 |
| AlogP: | -5.93 | Num_rotatable_bonds: | 10 |
| MolWt: | 876.81 | Num_heavy_atoms: | 61 |
| TPSA: | 356.81 | NumAromaticRings: | 1 |
Unique Aglycone
AD01862
Formula: C21H24O9
Smiles:
CC1COC2(CC1OC(=O)c1ccccc1)OC1CC(C(=O)O)CC(O)C1(O)C2=O| HBA: | 9 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.57 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 3 |
| MolWt: | 420.41 | Num_heavy_atoms: | 30 |
| TPSA: | 139.59 | NumAromaticRings: | 1 |
