Glycoside
GD035315
Name:
NoneFormula:
C61H85O20NCl2Smiles:
CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(O)c1C(=O)O[C@@H]1[C@H](C)O[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@H](O[C@@H]3OC(C)(C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]3O)C(C)=CC(C)=CC[C@H]([C@H](C)O)OC2=O)[C@H](OC)[C@H]1OAglycone:
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.CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(O)c1C(=O)OSugarmoiety:
CC1(C)OC(O)C(O)C(O)C1O.COC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.66 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 16 |
| MolWt: | 1199.22 | Num_heavy_atoms: | 82 |
| TPSA: | 296.2 | 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 |
AD22359
Formula: C18H19O6NCl2
Smiles:
CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(O)c1C(=O)O| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 5 |
| MolWt: | 392.24 | Num_heavy_atoms: | 25 |
| TPSA: | 107.3 | NumAromaticRings: | 1 |
