Glycoside
GD111561
Name:
NoneFormula:
C33H32O11N2Smiles:
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)n2[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1Aglycone:
COC(C)=O.COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | 3.32 | Num_rotatable_bonds: | 9 |
| MolWt: | 632.62 | Num_heavy_atoms: | 46 |
| 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 |
AD02556
Formula: C19H14O2N2
Smiles:
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.05 |
| AlogP: | 3.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 302.33 | Num_heavy_atoms: | 23 |
| TPSA: | 65.88 | NumAromaticRings: | 3 |
