Glycoside
GD129189
Name:
2-(methoxycarbonyl)-6-oxo-3-[2,3,4-trihydroxy-6-({[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)phenyl]oxane-4-carboxylic acidFormula:
C28H28O19Smiles:
COC(=O)C1OC(=O)CC(C(=O)O)C1c1c(C(=O)OC2C(O)CC(CO)OC2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1OAglycone:
COC(=O)C1OC(=O)CC(C(=O)O)C1c1c(C(=O)O)cc(O)c(O)c1O.O=C(O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1CC(O)C(O)C(O)O1Other Identifiers
Properties
| HBA: | 19 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.39 |
| AlogP: | -0.96 | Num_rotatable_bonds: | 8 |
| MolWt: | 668.51 | Num_heavy_atoms: | 47 |
| TPSA: | 313.57 | NumAromaticRings: | 2 |
Unique Aglycone
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
AD52332
Formula: C15H14O11
Smiles:
COC(=O)C1OC(=O)CC(C(=O)O)C1c1c(C(=O)O)cc(O)c(O)c1O| HBA: | 11 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.33 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 4 |
| MolWt: | 370.27 | Num_heavy_atoms: | 26 |
| TPSA: | 187.89 | NumAromaticRings: | 1 |
