Glycoside
GD144566
Name:
2,4,5-tris(acetyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoateFormula:
C34H40O21Smiles:
C=CC1C(OC2OC(OC(C)=O)C(OC(=O)c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)C(OC(C)=O)C2OC(C)=O)OC=C2C(=O)OCCC21OAglycone:
C=CC1C(O)OC=C2C(=O)OCCC21O.O=C(O)c1cccc(O)c1OSugarmoiety:
CC(=O)OC1OC(O)C(OC(C)=O)C(OC(C)=O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.56 |
| AlogP: | -2.06 | Num_rotatable_bonds: | 11 |
| MolWt: | 784.67 | Num_heavy_atoms: | 55 |
| TPSA: | 299.03 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD13512
Formula: C10H12O5
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21O| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.3 | Num_rotatable_bonds: | 1 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
