Glycoside
GD120844
Name:
Theasaponin B1Formula:
C65H94O27Smiles:
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)C2CC(C)(C)C(OC(=O)C=Cc3ccccc3)C(OC(C)=O)C12COAglycone:
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C2CC(C)(C)C(OC(=O)C=Cc3ccccc3)C(OC(C)=O)C12COSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 10 |
| HBD: | 12 | FractionCSP3: | 0.78 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 16 |
| MolWt: | 1307.44 | Num_heavy_atoms: | 92 |
| TPSA: | 412.57 | NumAromaticRings: | 1 |
Unique Aglycone
AD46733
Formula: C43H60O8
Smiles:
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C2CC(C)(C)C(OC(=O)C=Cc3ccccc3)C(OC(C)=O)C12CO| HBA: | 8 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.7 |
| AlogP: | 7.46 | Num_rotatable_bonds: | 6 |
| MolWt: | 704.95 | Num_heavy_atoms: | 51 |
| TPSA: | 119.36 | NumAromaticRings: | 1 |
