Glycoside
GD009926
Name:
CINNACASSINOLFormula:
C39H54O20Smiles:
C[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3ccccc3C=CCO)[C@H](O[C@@H]3[C@H](OCc4ccccc4)O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OAglycone:
OCC=Cc1ccccc1O.OCc1ccccc1Sugarmoiety:
CC1OC(OCC2OC(O)C(OC3C(O)OC(COC4OCC(O)(CO)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.64 |
| AlogP: | -3.76 | Num_rotatable_bonds: | 16 |
| MolWt: | 842.84 | Num_heavy_atoms: | 59 |
| TPSA: | 305.6 | NumAromaticRings: | 2 |
Unique Aglycone
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD07735
Formula: C9H10O2
Smiles:
OCC=Cc1ccccc1O| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.11 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 2 |
| MolWt: | 150.18 | Num_heavy_atoms: | 11 |
| TPSA: | 40.46 | NumAromaticRings: | 1 |
