Glycoside
GD127599
Name:
pelargonidin 3-(6''-ferulyl-2'''-sinapylsambubioside)-5-(6-malonylglucoside)Formula:
C56H61O29Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3=Cc4c(cc(O)cc4OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)OC3c3ccc([OH2+])cc3)C(OC3OCC(O)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)CC(=O)O.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc([OH2+])cc1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.39 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 21 |
| MolWt: | 1198.08 | Num_heavy_atoms: | 85 |
| TPSA: | 433.7 | 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 |
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | 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 |
AD45029
Formula: C15H13O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc([OH2+])cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 273.26 | Num_heavy_atoms: | 20 |
| TPSA: | 92.82 | NumAromaticRings: | 2 |
