Glycoside
GD126281
Name:
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-5-hydroxy-4-[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-hydroxybenzoateFormula:
C35H44O18Smiles:
CC(=O)OCC1OC(Oc2cccc(O)c2C(=O)OCc2ccccc2OC2OC(CO)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)CC(C)C)C1OAglycone:
CC(C)CC(=O)O.COC(C)=O.O=C(OCc1ccccc1O)c1c(O)cccc1OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.54 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 14 |
| MolWt: | 752.72 | Num_heavy_atoms: | 53 |
| TPSA: | 263.5 | NumAromaticRings: | 2 |
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 |
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD19085
Formula: C14H12O5
Smiles:
O=C(OCc1ccccc1O)c1c(O)cccc1O| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.07 |
| AlogP: | 2.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 260.24 | Num_heavy_atoms: | 19 |
| TPSA: | 86.99 | NumAromaticRings: | 2 |
