Glycoside
GD143486
Name:
4-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}-4-oxo-3-[5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acidFormula:
C28H28O20Smiles:
COC(=O)C1OC(=O)c2cc(O)c(O)c(O)c2C1C(CC(=O)O)C(=O)OC1C(CO)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OAglycone:
COC(=O)C1OC(=O)c2cc(O)c(O)c(O)c2C1C(CC(=O)O)C(=O)O.O=C(O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.39 |
| AlogP: | -1.99 | Num_rotatable_bonds: | 9 |
| MolWt: | 684.51 | Num_heavy_atoms: | 48 |
| TPSA: | 333.8 | 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 |
AD53115
Formula: C15H14O11
Smiles:
COC(=O)C1OC(=O)c2cc(O)c(O)c(O)c2C1C(CC(=O)O)C(=O)O| HBA: | 11 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.33 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 5 |
| MolWt: | 370.27 | Num_heavy_atoms: | 26 |
| TPSA: | 187.89 | NumAromaticRings: | 1 |
