Glycoside
GD119261
Name:
5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C33H40O18Smiles:
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC2OC(CO)C(OC(=O)CC(C)(O)CC(=O)O)C(O)C2O)cc1OCAglycone:
CC(O)(CC(=O)O)CC(=O)O.COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2O)cc1OCSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 15 |
| MolWt: | 724.67 | Num_heavy_atoms: | 51 |
| TPSA: | 248.57 | NumAromaticRings: | 3 |
Unique Aglycone
AD17237
Formula: C6H10O5
Smiles:
CC(O)(CC(=O)O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.67 |
| AlogP: | -0.31 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
AD47750
Formula: C21H22O9
Smiles:
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2O)cc1OC| HBA: | 9 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.29 |
| AlogP: | 3.22 | Num_rotatable_bonds: | 7 |
| MolWt: | 418.4 | Num_heavy_atoms: | 30 |
| TPSA: | 105.82 | NumAromaticRings: | 3 |
