Glycoside
GD155648
Name:
cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside]Formula:
C43H51O24Smiles:
COc1cc(C=CC(=O)OCC2OC(OCC3OC(OC4=Cc5c(O)cc([OH2+])cc5OC4c4ccc(O)c(O)c4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.47 |
| AlogP: | -2.19 | Num_rotatable_bonds: | 14 |
| MolWt: | 951.86 | Num_heavy_atoms: | 67 |
| TPSA: | 375.03 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD45250
Formula: C15H13O6
Smiles:
OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.05 | NumAromaticRings: | 2 |
