Glycoside
GD116651
Name:
Scoparin 6''-AcetateFormula:
C24H24O12Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(COC(C)=O)C(O)C(O)C4O)c3o2)ccc1OAglycone:
COC(C)=O.COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 5 |
| MolWt: | 504.44 | Num_heavy_atoms: | 36 |
| TPSA: | 196.35 | NumAromaticRings: | 3 |
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 |
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
