Glycoside
GD001416
Name:
NoneFormula:
C27H25O9N2ClSSmiles:
CC(=O)OCC1OC(n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.N#Cc1ccc(-c2ccc(Cl)cc2)[nH]c1=SSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.38 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 7 |
| MolWt: | 577.01 | Num_heavy_atoms: | 39 |
| TPSA: | 143.15 | NumAromaticRings: | 2 |
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 |
AD01425
Formula: C13H7N2ClS
Smiles:
N#Cc1ccc(-c2ccc(Cl)cc2)[nH]c1=S| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 3.94 | Num_rotatable_bonds: | 1 |
| MolWt: | 246.72 | Num_heavy_atoms: | 16 |
| TPSA: | 39.58 | NumAromaticRings: | 2 |
