Glycoside
GD132289
Name:
2-(4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-6-[hydroperoxy({[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy})methyl]oxane-3,4,5-triolFormula:
C33H42O18Smiles:
COc1cc(OC2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1OC(C(OO)OC2CC(CO)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
COc1cc(OC2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1O.OCC1CC(OCOO)C(O)C(O)C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.64 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 11 |
| MolWt: | 726.68 | Num_heavy_atoms: | 51 |
| TPSA: | 254.14 | NumAromaticRings: | 2 |
Unique Aglycone
AD52371
Formula: C20H20O7
Smiles:
COc1cc(OC2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1O| HBA: | 7 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 4 |
| MolWt: | 372.37 | Num_heavy_atoms: | 27 |
| TPSA: | 75.61 | NumAromaticRings: | 2 |
AD53552
Formula: C8H16O7
Smiles:
OCC1CC(OCOO)C(O)C(O)C1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.09 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 15 |
| TPSA: | 119.61 | NumAromaticRings: | 0 |
