Glycoside
GD145340
Name:
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 1-methyl 3-hydroxy-3-methylpentanedioateFormula:
C34H42O18Smiles:
COC(=O)CC(C)(O)CC(=O)OC1C(CO)OC(Oc2c(-c3ccc(OC)c(OC)c3)oc3c(OC)c(OC)c(OC)c(OC)c3c2=O)C(O)C1OAglycone:
COC(=O)CC(C)(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: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 0.95 | Num_rotatable_bonds: | 15 |
| MolWt: | 738.69 | Num_heavy_atoms: | 52 |
| TPSA: | 237.57 | NumAromaticRings: | 3 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | 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 |
