Glycoside
GD125326
Name:
3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,â´]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoateFormula:
C36H44O18Smiles:
CC(=O)OCC1OC(OC2OC=CC3C(OC4OC(C)C(OC(C)=O)C(OC(=O)C=Cc5ccccc5)C4OC(C)=O)C4OC4(CO)C23)C(O)C(O)C1OAglycone:
COC(C)=O.O=C(O)C=Cc1ccccc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC(=O)OC1C(C)OC(O)C(OC(C)=O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.61 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 12 |
| MolWt: | 764.73 | Num_heavy_atoms: | 54 |
| TPSA: | 244.8 | 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 |
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD04913
Formula: C9H12O5
Smiles:
OCC12OC1C(O)C1C=COC(O)C12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 200.19 | Num_heavy_atoms: | 14 |
| TPSA: | 82.45 | NumAromaticRings: | 0 |
