Glycoside
GD010219
Name:
6'-O-P-COUMAROYLGENIPIN GENTIOBIOSIDEFormula:
C32H40O17Smiles:
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)C=Cc4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12Aglycone:
COC(=O)C1=COC(O)C2C(CO)=CCC12.COC(=O)C=Cc1ccc(O)cc1Sugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.56 |
| AlogP: | -2.43 | Num_rotatable_bonds: | 11 |
| MolWt: | 696.66 | Num_heavy_atoms: | 49 |
| TPSA: | 260.59 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD01075
Formula: C11H14O5
Smiles:
COC(=O)C1=COC(O)C2C(CO)=CCC12| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | -0.05 | Num_rotatable_bonds: | 2 |
| MolWt: | 226.23 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
