Glycoside
GD128517
Name:
1,2-bis{[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl} 3,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,2-dicarboxylateFormula:
C42H44O20Smiles:
O=C(OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O)C1C(C(=O)OCC2OC(Oc3ccc(O)cc3)C(O)C(O)C2O)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1Aglycone:
COC(=O)C1C(C(=O)OC)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1.Oc1ccc(O)cc1.Oc1ccc(O)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | -0.11 | Num_rotatable_bonds: | 12 |
| MolWt: | 868.79 | Num_heavy_atoms: | 62 |
| TPSA: | 332.28 | NumAromaticRings: | 4 |
Unique Aglycone
AD00519
Formula: C6H6O2
Smiles:
Oc1ccc(O)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.1 | Num_rotatable_bonds: | 0 |
| MolWt: | 110.11 | Num_heavy_atoms: | 8 |
| TPSA: | 40.46 | NumAromaticRings: | 1 |
AD50888
Formula: C20H20O8
Smiles:
COC(=O)C1C(C(=O)OC)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1| HBA: | 8 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.3 |
| AlogP: | 1.97 | Num_rotatable_bonds: | 4 |
| MolWt: | 388.37 | Num_heavy_atoms: | 28 |
| TPSA: | 133.52 | NumAromaticRings: | 2 |
