Glycoside
GD136709
Name:
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-(sulfooxy)oxan-3-yl)oxidanesulfonic acidFormula:
C21H20O17S2Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3OS(=O)(=O)O)cc(O)c12Aglycone:
O=S(=O)(O)O.O=S(=O)(O)O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.29 |
| AlogP: | -0.59 | Num_rotatable_bonds: | 8 |
| MolWt: | 608.51 | Num_heavy_atoms: | 40 |
| TPSA: | 277.02 | NumAromaticRings: | 3 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00567
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
