Glycoside
GD000972
Name:
OUABAINFormula:
C29H44O12Smiles:
C[C@@H]1O[C@H](O[C@@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](CC[C@@]3(O)C2)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC12CC(O)C3C(CCC4(O)CC(O)CC(O)C34CO)C1(O)CCC2C1=CC(=O)OC1Sugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.9 |
| AlogP: | -1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 584.66 | Num_heavy_atoms: | 41 |
| TPSA: | 206.6 | NumAromaticRings: | 0 |
Unique Aglycone
AD01013
Formula: C23H34O8
Smiles:
CC12CC(O)C3C(CCC4(O)CC(O)CC(O)C34CO)C1(O)CCC2C1=CC(=O)OC1| HBA: | 8 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.87 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 438.52 | Num_heavy_atoms: | 31 |
| TPSA: | 147.68 | NumAromaticRings: | 0 |
