Glycoside
GD141312
Name:
[6-(4-{4-[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetateFormula:
C36H46O18Smiles:
COc1cc(C2OCC3C(c4ccc(OC5OC(COC(C)=O)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1OC1OC(COC(C)=O)C(O)C(O)C1OAglycone:
COC(C)=O.COC(C)=O.COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.61 |
| AlogP: | -0.72 | Num_rotatable_bonds: | 12 |
| MolWt: | 766.75 | Num_heavy_atoms: | 54 |
| TPSA: | 247.82 | 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 |
AD02760
Formula: C20H22O6
Smiles:
COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O| HBA: | 6 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.4 |
| AlogP: | 3.19 | Num_rotatable_bonds: | 4 |
| MolWt: | 358.39 | Num_heavy_atoms: | 26 |
| TPSA: | 77.38 | NumAromaticRings: | 2 |
