Glycoside
GD126022
Name:
3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-({6-[({3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]propanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-methoxyphenyl]propanoic acidFormula:
C42H54O25Smiles:
COc1cc(OC2OC(CO)C(O)C(O)C2O)c(CCC(=O)OCC2OC(Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)C(O)C(O)C2O)cc1C1OC(=O)C(C)(O)C1OAglycone:
COC(=O)CCc1cc(C2OC(=O)C(C)(O)C2O)c(OC)cc1O.COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.62 |
| AlogP: | -4.32 | Num_rotatable_bonds: | 17 |
| MolWt: | 958.87 | Num_heavy_atoms: | 67 |
| TPSA: | 394.11 | NumAromaticRings: | 2 |
Unique Aglycone
AD50972
Formula: C16H20O8
Smiles:
COC(=O)CCc1cc(C2OC(=O)C(C)(O)C2O)c(OC)cc1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 5 |
| MolWt: | 340.33 | Num_heavy_atoms: | 24 |
| TPSA: | 122.52 | NumAromaticRings: | 1 |
AD50973
Formula: C15H18O8
Smiles:
COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.47 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 5 |
| MolWt: | 326.3 | Num_heavy_atoms: | 23 |
| TPSA: | 133.52 | NumAromaticRings: | 1 |
