Glycoside
GD146232
Name:
6-{[4a-hydroxy-4-(oxiran-2-yl)-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoateFormula:
C35H42O22Smiles:
CC(=O)OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C2CO2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)c1cccc(OC2OC(CO)C(O)C(O)C2O)c1OAglycone:
COC(C)=O.O=C(O)c1cccc(O)c1O.O=C1OCCC2(O)C1=COC(O)C2C1CO1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1OC(C)=O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.63 |
| AlogP: | -2.8 | Num_rotatable_bonds: | 12 |
| MolWt: | 814.7 | Num_heavy_atoms: | 57 |
| TPSA: | 311.56 | 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 |
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 |
AD52467
Formula: C10H12O6
Smiles:
O=C1OCCC2(O)C1=COC(O)C2C1CO1| HBA: | 6 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.7 |
| AlogP: | -1.09 | Num_rotatable_bonds: | 1 |
| MolWt: | 228.2 | Num_heavy_atoms: | 16 |
| TPSA: | 88.52 | NumAromaticRings: | 0 |
