Glycoside
GD118671
Name:
cyanidin 3-[6''-(4-glucosylferulyl)-sophoroside]-5-glucosideFormula:
C49H61O29Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3=Cc4c(cc(O)cc4OC4OC(CO)C(O)C(O)C4O)OC3c3ccc(O)c(O)c3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1OC1OC(C[OH2+])C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 18 | FractionCSP3: | 0.53 |
| AlogP: | -5.72 | Num_rotatable_bonds: | 17 |
| MolWt: | 1114.0 | Num_heavy_atoms: | 78 |
| TPSA: | 465.18 | NumAromaticRings: | 3 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | 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 |
Sugarmoiety
SD04506
OC1OC(C[OH2+])C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O