Glycoside
GD134006
Name:
cyanidin 3-(6''-(z)-caffeylsambubioside)Formula:
C35H37O18Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=Cc3c(O)cc([OH2+])cc3OC2c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.34 |
| AlogP: | -0.33 | Num_rotatable_bonds: | 9 |
| MolWt: | 745.66 | Num_heavy_atoms: | 53 |
| TPSA: | 297.65 | NumAromaticRings: | 3 |
Unique Aglycone
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | 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 |
