Glycoside
GD032044
Name:
LIGUROBUSTOSIDE OFormula:
C31H42O13Smiles:
C=C(C)C(=O)CCC(C)=CCO[C@@H]1O[C@H](CO)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H]1OAglycone:
C=C(C)C(=O)CCC(C)=CCO.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.55 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 13 |
| MolWt: | 622.66 | Num_heavy_atoms: | 44 |
| TPSA: | 201.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD20583
Formula: C10H16O2
Smiles:
C=C(C)C(=O)CCC(C)=CCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 1.85 | Num_rotatable_bonds: | 5 |
| MolWt: | 168.24 | Num_heavy_atoms: | 12 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
