Glycoside
GD145237
Name:
cyanidin 3-(6''-malonylglucoside-3'-(6'''-caffeylglucoside)Formula:
C39H41O22Smiles:
O=C(O)CC(=O)OCC1OC(OC2=Cc3c(O)cc([OH2+])cc3OC2c2ccc(O)c(OC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3O)c2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)CC(=O)O.OC1=Cc2c(O)cc([OH2+])cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.36 |
| AlogP: | -1.29 | Num_rotatable_bonds: | 13 |
| MolWt: | 861.74 | Num_heavy_atoms: | 61 |
| TPSA: | 361.25 | 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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
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 |
