Glycoside
GD117789
Name:
Bernardioside B2Formula:
C48H78O19Smiles:
CC1OC(OC2C(OC(=O)C3CC4(C)C(=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC54C)C4CC(C)(C)CCC34)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
CC1(C)CCC2C(C(=O)O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.94 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 9 |
| MolWt: | 959.13 | Num_heavy_atoms: | 67 |
| TPSA: | 315.21 | NumAromaticRings: | 0 |
Unique Aglycone
AD47013
Formula: C30H48O5
Smiles:
CC1(C)CCC2C(C(=O)O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.03 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
