Glycoside
GD032832
Name:
6'-O-(1-Hydroxy-4-Oxo-Cyclohexanacetyl)ActeosideFormula:
C37H46O18Smiles:
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)CC3(O)CCC(=O)CC3)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)CC1(O)CCC(=O)CC1.O=C(O)C=Cc1ccc(O)c(O)c1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.54 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 13 |
| MolWt: | 778.76 | Num_heavy_atoms: | 55 |
| TPSA: | 288.66 | NumAromaticRings: | 2 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
AD21006
Formula: C9H14O4
Smiles:
COC(=O)CC1(O)CCC(=O)CC1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.78 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 2 |
| MolWt: | 186.21 | Num_heavy_atoms: | 13 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
