Glycoside
GD019281
Name:
NoneFormula:
C31H30O10N2SSmiles:
CC(=O)OCC1OC(n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)[nH]2)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.35 |
| AlogP: | 4.58 | Num_rotatable_bonds: | 8 |
| MolWt: | 622.65 | Num_heavy_atoms: | 44 |
| TPSA: | 156.29 | 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 |
AD02835
Formula: C17H12ON2S
Smiles:
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)[nH]2)cc1| HBA: | 3 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.06 |
| AlogP: | 4.85 | Num_rotatable_bonds: | 2 |
| MolWt: | 292.36 | Num_heavy_atoms: | 21 |
| TPSA: | 52.72 | NumAromaticRings: | 3 |
