Glycoside
GD011795
Name:
PAEONIDANIN BFormula:
C31H34O15Smiles:
CO[C@@H]1O[C@]2(C)CC(=O)[C@@H]3C[C@@]2(O[C@@H]2O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@H](O)[C@H](O)[C@H]2O)[C@]13COC(=O)c1ccccc1Aglycone:
COC(=O)c1cc(O)c(O)c(O)c1.COC1OC2(C)CC(=O)C3CC2(O)C13COC(=O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.52 |
| AlogP: | 0.12 | Num_rotatable_bonds: | 9 |
| MolWt: | 646.6 | Num_heavy_atoms: | 46 |
| TPSA: | 227.97 | NumAromaticRings: | 2 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD08967
Formula: C18H20O6
Smiles:
COC1OC2(C)CC(=O)C3CC2(O)C13COC(=O)c1ccccc1| HBA: | 6 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.56 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 4 |
| MolWt: | 332.35 | Num_heavy_atoms: | 24 |
| TPSA: | 82.06 | NumAromaticRings: | 1 |
