Glycoside
GD012127
Name:
ENDECAPHYLLIN XFormula:
C18H24O18N4Smiles:
O=C(CC[N+](=O)[O-])OC[C@@H]1O[C@H](O)[C@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-]Aglycone:
COC(=O)CC[N+](=O)[O-].O=C(O)CC[N+](=O)[O-].O=C(O)CC[N+](=O)[O-].O=C(O)CC[N+](=O)[O-]Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.78 |
| AlogP: | -2.35 | Num_rotatable_bonds: | 17 |
| MolWt: | 584.4 | Num_heavy_atoms: | 40 |
| TPSA: | 307.22 | NumAromaticRings: | 0 |
Unique Aglycone
AD09161
Formula: C4H7O4N
Smiles:
COC(=O)CC[N+](=O)[O-]| HBA: | 5 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | -0.17 | Num_rotatable_bonds: | 3 |
| MolWt: | 133.1 | Num_heavy_atoms: | 9 |
| TPSA: | 69.44 | NumAromaticRings: | 0 |
AD09162
Formula: C3H5O4N
Smiles:
O=C(O)CC[N+](=O)[O-]| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | -0.26 | Num_rotatable_bonds: | 3 |
| MolWt: | 119.08 | Num_heavy_atoms: | 8 |
| TPSA: | 80.44 | NumAromaticRings: | 0 |
