Glycoside
GD134583
Name:
pelargonidin 3-(6''-p-coumaryl-2'''-sinapyl-sambubioside)-5-(6-malonylglucoside)Formula:
C55H59O28Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(OC4=Cc5c(cc(O)cc5OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)OC4c4ccc(O)cc4)OC(COC(=O)C=Cc4ccc([OH2+])cc4)C(O)C3O)OCC(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc([OH2+])cc1.COC(=O)CC(=O)O.COc1cc(C=CC(=O)O)cc(OC)c1O.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
OC1COC(OC2C(O)OC(O)C(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.38 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 20 |
| MolWt: | 1168.05 | Num_heavy_atoms: | 83 |
| TPSA: | 424.47 | NumAromaticRings: | 4 |
Unique Aglycone
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 |
AD24597
Formula: C15H12O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
AD45655
Formula: C10H11O3
Smiles:
COC(=O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.19 | Num_heavy_atoms: | 13 |
| TPSA: | 49.2 | NumAromaticRings: | 1 |
