Glycoside
GD018136
Name:
NoneFormula:
C33H32O9N4SSmiles:
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccccc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.Cc1c(N=Nc2ccccc2)c(-c2ccccc2)[nH]c(=S)c1C#NSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | 5.74 | Num_rotatable_bonds: | 9 |
| MolWt: | 660.71 | Num_heavy_atoms: | 47 |
| TPSA: | 167.87 | 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 |
AD07092
Formula: C19H14N4S
Smiles:
Cc1c(N=Nc2ccccc2)c(-c2ccccc2)[nH]c(=S)c1C#N| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.05 |
| AlogP: | 6.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.42 | Num_heavy_atoms: | 24 |
| TPSA: | 64.3 | NumAromaticRings: | 3 |
