Glycoside
GD130970
Name:
[3,4,5-tris(acetyloxy)-6-[(1,4-dioxo-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetateFormula:
C38H42O22Smiles:
CC(=O)OCC1OC(OC2=C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(=O)c3ccccc3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.COC(C)=O.O=C1C(O)=C(O)C(=O)c2ccccc21Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.53 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 14 |
| MolWt: | 850.73 | Num_heavy_atoms: | 60 |
| TPSA: | 281.46 | 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 |
AD48669
Formula: C10H6O4
Smiles:
O=C1C(O)=C(O)C(=O)c2ccccc21| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 0 |
| MolWt: | 190.15 | Num_heavy_atoms: | 14 |
| TPSA: | 74.6 | NumAromaticRings: | 1 |
