Glycoside
GD130506
Name:
4-(acetyloxy)-6-[(acetyloxy)methyl]-2-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-(2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)oxan-3-yl benzoateFormula:
C40H44O19Smiles:
C=CC1C(OC2OC(COC(C)=O)C(C(=O)c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)C(OC(C)=O)C2OC(=O)c2ccccc2)OC=C2C(=O)OCCC21Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.COC(C)=O.O=C(O)c1ccccc1.O=Cc1cccc(O)c1OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.47 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 13 |
| MolWt: | 828.77 | Num_heavy_atoms: | 59 |
| TPSA: | 269.57 | NumAromaticRings: | 2 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
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 |
AD06795
Formula: C10H12O4
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | NumAromaticRings: | 0 |
AD22473
Formula: C7H6O3
Smiles:
O=Cc1cccc(O)c1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 138.12 | Num_heavy_atoms: | 10 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
