Glycoside
GD003104
Name:
NoneFormula:
C35H34O12N2SSmiles:
COc1cc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)ccc1OAglycone:
COC(C)=O.COc1cc(-c2c(C(C)=O)c(-c3ccccc3)[nH]c(=S)c2C#N)ccc1OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.34 |
| AlogP: | 4.6 | Num_rotatable_bonds: | 10 |
| MolWt: | 706.73 | Num_heavy_atoms: | 50 |
| TPSA: | 189.68 | 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 |
AD02857
Formula: C21H16O3N2S
Smiles:
COc1cc(-c2c(C(C)=O)c(-c3ccccc3)[nH]c(=S)c2C#N)ccc1O| HBA: | 5 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 4.87 | Num_rotatable_bonds: | 4 |
| MolWt: | 376.44 | Num_heavy_atoms: | 27 |
| TPSA: | 86.11 | NumAromaticRings: | 3 |
