Glycoside
GD139953
Name:
cyanidin 3-(6-malonylglucoside)-7,3'-di-(6-feruloylglucoside)Formula:
C56H61O30Smiles:
COc1cc(C=CC(=O)OCC2OC(Oc3cc(C4Oc5cc(OC6OC(COC(=O)C=Cc7ccc([OH2+])c(OC)c7)C(O)C(O)C6O)cc(O)c5C=C4OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)ccc3O)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc([OH2+])c(OC)c1.COC(=O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.39 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 21 |
| MolWt: | 1214.07 | Num_heavy_atoms: | 86 |
| TPSA: | 464.93 | NumAromaticRings: | 4 |
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 |
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 |
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 |
AD56434
Formula: C11H13O4
Smiles:
COC(=O)C=Cc1ccc([OH2+])c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.32 | Num_rotatable_bonds: | 3 |
| MolWt: | 209.22 | Num_heavy_atoms: | 15 |
| TPSA: | 58.43 | NumAromaticRings: | 1 |
