Glycoside
GD148066
Name:
Epibreynin HFormula:
C47H68O28SSmiles:
COc1cc(C(=O)OC2CC3(OCC2C)OC2C4C(CC(O)C2(O)C3=O)C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(C)C(O)C(O)C2O)CS4=O)ccc1OAglycone:
COc1cc(C(=O)OC2CC3(OCC2C)OC2C4C(CC(O)C2(O)C3=O)C(O)CS4=O)ccc1OSugarmoiety:
CC1OC(OC2C(OC3C(O)OC(C)C(O)C3O)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.83 |
| AlogP: | -6.37 | Num_rotatable_bonds: | 12 |
| MolWt: | 1113.1 | Num_heavy_atoms: | 76 |
| TPSA: | 424.96 | NumAromaticRings: | 1 |
Unique Aglycone
AD59265
Formula: C23H28O11S
Smiles:
COc1cc(C(=O)OC2CC3(OCC2C)OC2C4C(CC(O)C2(O)C3=O)C(O)CS4=O)ccc1O| HBA: | 11 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.65 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 3 |
| MolWt: | 512.53 | Num_heavy_atoms: | 35 |
| TPSA: | 169.05 | NumAromaticRings: | 1 |
