Glycoside
GD117229
Name:
Berneuxia Saponin AFormula:
C59H94O26Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(OC8OC(C)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)CAglycone:
CC=C(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)CSugarmoiety:
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 9 |
| HBD: | 15 | FractionCSP3: | 0.9 |
| AlogP: | -2.01 | Num_rotatable_bonds: | 14 |
| MolWt: | 1219.38 | Num_heavy_atoms: | 85 |
| TPSA: | 420.66 | NumAromaticRings: | 0 |
Unique Aglycone
AD10268
Formula: C35H56O6
Smiles:
CC=C(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 5.57 | Num_rotatable_bonds: | 3 |
| MolWt: | 572.83 | Num_heavy_atoms: | 41 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
Sugarmoiety
SD05015
CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(C(=O)O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O