Glycoside
GD150925
Name:
6''-O-Trans-Sinapoylgenipin GentiobiosideFormula:
C34H44O19Smiles:
COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12Aglycone:
COC(=O)C1=COC(O)C2C(CO)=CCC12.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1Sugarmoiety:
OC1OC(COC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.59 |
| AlogP: | -2.42 | Num_rotatable_bonds: | 13 |
| MolWt: | 756.71 | Num_heavy_atoms: | 53 |
| TPSA: | 279.05 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
