Glycoside
GD009378
Name:
NoneFormula:
C34H34O11N2SSmiles:
CCOC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1CAglycone:
CCOC(=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: | 13 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.38 |
| AlogP: | 4.65 | Num_rotatable_bonds: | 9 |
| MolWt: | 678.72 | Num_heavy_atoms: | 48 |
| TPSA: | 169.45 | 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 |
AD07357
Formula: C20H16O2N2S
Smiles:
CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccc2ccccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.15 |
| AlogP: | 4.92 | Num_rotatable_bonds: | 3 |
| MolWt: | 348.43 | Num_heavy_atoms: | 25 |
| TPSA: | 65.88 | NumAromaticRings: | 3 |
