Glycoside
GD122613
Name:
Vernonioside S2Formula:
C41H64O14Smiles:
CC(C)C1(C(C)OC2OC(CO)C(O)C(O)C2O)CCC(C2CCC3C4=CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4=CCC32C)C(=O)O1Aglycone:
CC(C)C1(C(C)O)CCC(C2CCC3C4=CCC5CC(O)CCC5(C)C4=CCC32C)C(=O)O1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.88 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 9 |
| MolWt: | 780.95 | Num_heavy_atoms: | 55 |
| TPSA: | 225.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD47170
Formula: C29H44O4
Smiles:
CC(C)C1(C(C)O)CCC(C2CCC3C4=CCC5CC(O)CCC5(C)C4=CCC32C)C(=O)O1| HBA: | 4 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | 5.58 | Num_rotatable_bonds: | 3 |
| MolWt: | 456.67 | Num_heavy_atoms: | 33 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
