Glycoside
GD110634
Name:
NoneFormula:
C31H30O12N2Smiles:
COc1ccc(-c2cc(-c3ccco3)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(-c3ccco3)c(C#N)c(=O)[nH]2)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.35 |
| AlogP: | 2.91 | Num_rotatable_bonds: | 9 |
| MolWt: | 622.58 | Num_heavy_atoms: | 45 |
| TPSA: | 182.59 | 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 |
AD12804
Formula: C17H12O3N2
Smiles:
COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.06 |
| AlogP: | 3.18 | Num_rotatable_bonds: | 3 |
| MolWt: | 292.29 | Num_heavy_atoms: | 22 |
| TPSA: | 79.02 | NumAromaticRings: | 3 |
