Glycoside
GD155108
Name:
Reiniose GFormula:
C53H62O28Smiles:
CC(=O)OCC1OC(OC2C(OC(=O)C=Cc3ccc(O)cc3)C(COC(C)=O)OC(OC3(COC(=O)C=Cc4ccc(O)cc4)OC(CO)C(O)C3OC(=O)c3ccccc3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COC(C)=O.COC(C)=O.O=C(O)C=Cc1ccc(O)cc1.O=C(O)c1ccccc1Sugarmoiety:
OCC1OC(OC2C(OC3OC(O)C(O)C(O)C3O)OC(O)OC2OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.49 |
| AlogP: | -2.8 | Num_rotatable_bonds: | 21 |
| MolWt: | 1147.05 | Num_heavy_atoms: | 81 |
| TPSA: | 418.64 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
