Glycoside
GD117148
Name:
bisandrographolide etherFormula:
C46H68O13Smiles:
C=C1CCC2C(C)(CO)C(OC3CCC4(C)C(CC=C5C(=O)OCC5O)C(=C)CCC4C3(C)COC3OC(CO)C(O)C(O)C3O)CCC2(C)C1CCC1=CCOC1=OAglycone:
C=C1CCC2C(C)(CO)C(OC3CCC4(C)C(CCC5=CCOC5=O)C(=C)CCC4C3(C)CO)CCC2(C)C1CC=C1C(=O)OCC1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.78 |
| AlogP: | 3.82 | Num_rotatable_bonds: | 12 |
| MolWt: | 829.04 | Num_heavy_atoms: | 59 |
| TPSA: | 201.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD46662
Formula: C40H58O8
Smiles:
C=C1CCC2C(C)(CO)C(OC3CCC4(C)C(CCC5=CCOC5=O)C(=C)CCC4C3(C)CO)CCC2(C)C1CC=C1C(=O)OCC1O| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.75 |
| AlogP: | 6.0 | Num_rotatable_bonds: | 9 |
| MolWt: | 666.9 | Num_heavy_atoms: | 48 |
| TPSA: | 122.52 | NumAromaticRings: | 0 |
