Glycoside
GD147716
Name:
1,3-bis({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylateFormula:
C42H44O20Smiles:
Cc1occc(=O)c1OC1OC(COC(=O)C2C(c3ccc(O)cc3)C(C(=O)OCC3OC(Oc4c(C)occc4=O)C(O)C(O)C3O)C2c2ccc(O)cc2)C(O)C(O)C1OAglycone:
COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1.Cc1occc(=O)c1O.Cc1occc(=O)c1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.43 |
| AlogP: | -0.41 | Num_rotatable_bonds: | 12 |
| MolWt: | 868.79 | Num_heavy_atoms: | 62 |
| TPSA: | 311.78 | NumAromaticRings: | 4 |
Unique Aglycone
AD11314
Formula: C20H20O6
Smiles:
COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.3 |
| AlogP: | 2.56 | Num_rotatable_bonds: | 4 |
| MolWt: | 356.37 | Num_heavy_atoms: | 26 |
| TPSA: | 93.06 | NumAromaticRings: | 2 |
AD12565
Formula: C6H6O3
Smiles:
Cc1occc(=O)c1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 126.11 | Num_heavy_atoms: | 9 |
| TPSA: | 50.44 | NumAromaticRings: | 1 |
