Glycoside
GD036282
Name:
NoneFormula:
C58H80O20Cl2Smiles:
CCOC(=O)COc1c(Cl)c(O)c(C(=O)O[C@@H]2[C@H](C)O[C@H](OCC3=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@H](O[C@@H]4OC(C)(C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]4O)C(C)=CC(C)=CC[C@H]([C@H](C)O)OC3=O)[C@H](OC)[C@H]2O)c(CC)c1ClAglycone:
CC(C)C(=O)O.CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1O.CCOC(=O)COc1c(Cl)c(O)c(C(=O)O)c(CC)c1ClSugarmoiety:
CC1(C)OC(O)C(O)C(O)C1O.COC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.64 |
| AlogP: | 6.47 | Num_rotatable_bonds: | 17 |
| MolWt: | 1144.14 | Num_heavy_atoms: | 78 |
| TPSA: | 281.96 | NumAromaticRings: | 1 |
Unique Aglycone
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD06775
Formula: C25H38O6
Smiles:
CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 3.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 434.57 | Num_heavy_atoms: | 31 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
AD22899
Formula: C15H14O6Cl2
Smiles:
CCOC(=O)COc1c(Cl)c(O)c(C(=O)O)c(CC)c1Cl| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.38 |
| AlogP: | 2.9 | Num_rotatable_bonds: | 6 |
| MolWt: | 337.16 | Num_heavy_atoms: | 21 |
| TPSA: | 93.06 | NumAromaticRings: | 1 |
