Glycoside
GD123918
Name:
1-[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl] 5-methyl 3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanedioateFormula:
C30H44O18Smiles:
COC(=O)CC(C)(CC(=O)OCC=Cc1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)c(OC)c1)OC1OC(CO)C(O)C(O)C1OAglycone:
COC(=O)CC(C)(O)CC(=O)OCC=Cc1cc(OC)c(O)c(OC)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.67 |
| AlogP: | -3.03 | Num_rotatable_bonds: | 15 |
| MolWt: | 692.66 | Num_heavy_atoms: | 48 |
| TPSA: | 269.82 | NumAromaticRings: | 1 |
Unique Aglycone
AD50036
Formula: C18H24O8
Smiles:
COC(=O)CC(C)(O)CC(=O)OCC=Cc1cc(OC)c(O)c(OC)c1| HBA: | 8 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.44 |
| AlogP: | 1.67 | Num_rotatable_bonds: | 9 |
| MolWt: | 368.38 | Num_heavy_atoms: | 26 |
| TPSA: | 111.52 | NumAromaticRings: | 1 |
