Glycoside
GD011403
Name:
NoneFormula:
C34H34O9N2SSmiles:
CC(=O)OCC1OC(n2c3c(c(-c4cccc5ccccc45)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.N#Cc1c(-c2cccc3ccccc23)c2c([nH]c1=S)CCCC2Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.41 |
| AlogP: | 5.04 | Num_rotatable_bonds: | 7 |
| MolWt: | 646.72 | Num_heavy_atoms: | 46 |
| 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 |
AD08722
Formula: C20H16N2S
Smiles:
N#Cc1c(-c2cccc3ccccc23)c2c([nH]c1=S)CCCC2| HBA: | 2 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 5.31 | Num_rotatable_bonds: | 1 |
| MolWt: | 316.43 | Num_heavy_atoms: | 23 |
| TPSA: | 39.58 | NumAromaticRings: | 3 |
