Glycoside
GD014071
Name:
NoneFormula:
C51H74O18Smiles:
CCC(=O)O[C@@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]2C(C)=CC(C)=CC[C@H]([C@H](C)O)OC(=O)C(CO[C@@H]3O[C@H](C)[C@H](OC(=O)c4c(O)cc(O)cc4CC)[C@H](O)[C@H]3OC)=CC=CC[C@H](O)C(C)=C[C@H]2CC)OC1(C)CAglycone:
CCC(=O)O.CCC1C=C(C)C(O)CC=CC=C(CO)C(=O)OC(C(C)O)CC=C(C)C=C(C)C1O.CCc1cc(O)cc(O)c1C(=O)OSugarmoiety:
CC1(C)OC(O)C(O)C(O)C1O.COC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.63 |
| AlogP: | 4.68 | Num_rotatable_bonds: | 13 |
| MolWt: | 975.13 | Num_heavy_atoms: | 69 |
| TPSA: | 266.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD00155
Formula: C3H6O2
Smiles:
CCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD02965
Formula: C9H10O4
Smiles:
CCc1cc(O)cc(O)c1C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 2 |
| MolWt: | 182.17 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
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 |
