Glycoside
GD146297
Name:
Theasaponin E8Formula:
C59H90O27Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2CC1(C)CSugarmoiety:
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: | 9 |
| HBD: | 13 | FractionCSP3: | 0.86 |
| AlogP: | -2.01 | Num_rotatable_bonds: | 15 |
| MolWt: | 1231.34 | Num_heavy_atoms: | 86 |
| TPSA: | 423.57 | NumAromaticRings: | 0 |
Unique Aglycone
AD58678
Formula: C37H56O8
Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2CC1(C)C| HBA: | 8 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.81 |
| AlogP: | 5.32 | Num_rotatable_bonds: | 5 |
| MolWt: | 628.85 | Num_heavy_atoms: | 45 |
| TPSA: | 130.36 | NumAromaticRings: | 0 |
