Glycoside
GD021778
Name:
NoneFormula:
C33H32O10N2SSmiles:
CC(=O)OCC1OC(n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccc2ccccc12.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.36 |
| AlogP: | 4.68 | Num_rotatable_bonds: | 8 |
| MolWt: | 648.69 | Num_heavy_atoms: | 46 |
| TPSA: | 160.22 | 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 |
AD02725
Formula: C19H14ON2S
Smiles:
CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccc2ccccc12| HBA: | 3 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.11 |
| AlogP: | 4.95 | Num_rotatable_bonds: | 2 |
| MolWt: | 318.4 | Num_heavy_atoms: | 23 |
| TPSA: | 56.65 | NumAromaticRings: | 3 |
