Glycoside
GD127246
Name:
3,3',4,4',5,5'-hexahydroxy-2-{[5-hydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl]oxy}-[2,2'-bioxane]-6,6'-dicarboxylic acidFormula:
C33H36O22Smiles:
O=C(O)C1OC(C2(Oc3cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc4c3)OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(C2(O)OC(C(=O)O)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.48 |
| AlogP: | -5.08 | Num_rotatable_bonds: | 9 |
| MolWt: | 784.63 | Num_heavy_atoms: | 55 |
| TPSA: | 373.49 | NumAromaticRings: | 3 |
Unique Aglycone
AD00529
Formula: C15H10O5
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
