Glycoside
GD150370
Name:
pelargonidin 3-rutinoside-7-(6-(p-hydroxybenzoyl)glucoside)Formula:
C40H47O21Smiles:
CC1OC(OCC2OC(OC3=Cc4c(O)cc(OC5OC(COC(=O)c6ccc(O)cc6)C(O)C(O)C5O)cc4OC3c3ccc([OH2+])cc3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)c1ccc(O)cc1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc([OH2+])cc1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.47 |
| AlogP: | -2.28 | Num_rotatable_bonds: | 11 |
| MolWt: | 863.8 | Num_heavy_atoms: | 61 |
| TPSA: | 336.34 | NumAromaticRings: | 3 |
Unique Aglycone
AD00517
Formula: C8H8O3
Smiles:
COC(=O)c1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.12 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD45029
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc([OH2+])cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 92.82 | NumAromaticRings: | 2 |
