Glycoside
GD138596
Name:
[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methoxy]sulfonic acidFormula:
C15H18O11SSmiles:
O=C(C=Cc1ccc(O)cc1)OC1OC(COS(=O)(=O)O)C(O)C(O)C1OAglycone:
COS(=O)(=O)O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.4 |
| AlogP: | -1.42 | Num_rotatable_bonds: | 6 |
| MolWt: | 406.37 | Num_heavy_atoms: | 27 |
| TPSA: | 180.05 | NumAromaticRings: | 1 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
