Glycoside
GD030868
Name:
NoneFormula:
C32H30O9N2S2Smiles:
CC(=O)OCC1OC(n2c(-c3cccs3)c3c(c(C#N)c2=S)-c2ccccc2CC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.N#Cc1c2c(c(-c3cccs3)[nH]c1=S)CCc1ccccc1-2Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.38 |
| AlogP: | 4.84 | Num_rotatable_bonds: | 7 |
| MolWt: | 650.73 | Num_heavy_atoms: | 45 |
| TPSA: | 143.15 | 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 |
AD00316
Formula: C18H12N2S2
Smiles:
N#Cc1c2c(c(-c3cccs3)[nH]c1=S)CCc1ccccc1-2| HBA: | 2 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.11 |
| AlogP: | 5.11 | Num_rotatable_bonds: | 1 |
| MolWt: | 320.44 | Num_heavy_atoms: | 22 |
| TPSA: | 39.58 | NumAromaticRings: | 3 |
