Glycoside
GD116205
Name:
4-hydroxy-2,5-bis(hydroxymethyl)-2-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C29H36O18Smiles:
CC(=O)OCC1OC(OC2(CO)OC(CO)C(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
COC(C)=O.O=C(O)C=Cc1ccc(O)c(O)c1Sugarmoiety:
CC(=O)OC1C(O)OC(OC2(CO)OC(CO)C(O)C2O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.55 |
| AlogP: | -1.44 | Num_rotatable_bonds: | 12 |
| MolWt: | 672.59 | Num_heavy_atoms: | 47 |
| TPSA: | 260.34 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
