Glycoside
GD135332
Name:
cyanidin 3-(4'''-caffeylrutinoside)-5-glucosideFormula:
C42H49O23Smiles:
CC1OC(OCC2OC(OC3=Cc4c(cc(O)cc4OC4OC(C[OH2+])C(O)C(O)C4O)OC3c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1OC(=O)C=Cc1ccc(O)c(O)c1Aglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 15 | FractionCSP3: | 0.45 |
| AlogP: | -2.47 | Num_rotatable_bonds: | 12 |
| MolWt: | 921.83 | Num_heavy_atoms: | 65 |
| TPSA: | 376.8 | NumAromaticRings: | 3 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD44975
Formula: C15H12O6
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.54 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 2 |
