Glycoside
GD033379
Name:
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C26H30O14Smiles:
Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)C=Cc3ccc(O)cc3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.Cc1occc(=O)c1OSugarmoiety:
OC1OC(COC2OCC(O)(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.46 |
| AlogP: | -1.44 | Num_rotatable_bonds: | 9 |
| MolWt: | 566.51 | Num_heavy_atoms: | 40 |
| TPSA: | 214.81 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD12565
Formula: C6H6O3
Smiles:
Cc1occc(=O)c1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 126.11 | Num_heavy_atoms: | 9 |
| TPSA: | 50.44 | NumAromaticRings: | 1 |
