Glycoside
GD131536
Name:
(1S,4R)-PassicapsinFormula:
C18H27O10NSmiles:
CC1OC(OC2C=CC(C#N)(OC3OC(CO)C(O)C(O)C3O)C2)CC(O)C1OAglycone:
N#CC1(O)C=CC(O)C1Sugarmoiety:
CC1OC(O)CC(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.83 |
| AlogP: | -2.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 417.41 | Num_heavy_atoms: | 29 |
| TPSA: | 182.09 | NumAromaticRings: | 0 |
Unique Aglycone
AD50072
Formula: C6H7O2N
Smiles:
N#CC1(O)C=CC(O)C1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.44 | Num_rotatable_bonds: | 0 |
| MolWt: | 125.13 | Num_heavy_atoms: | 9 |
| TPSA: | 64.25 | NumAromaticRings: | 0 |
