Glycoside
GD009788
Name:
4-(acetyloxy)-6-[(acetyloxy)methyl]-2-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-(3-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)oxan-3-yl 2,3-dihydroxybenzoateFormula:
C40H44O22Smiles:
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(=O)c3cccc(O)c3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](OC(C)=O)[C@H]2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCC[C@H]21Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.COC(C)=O.O=C(O)c1cccc(O)c1O.O=C(O)c1cccc(O)c1OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | -0.43 | Num_rotatable_bonds: | 13 |
| MolWt: | 876.77 | Num_heavy_atoms: | 62 |
| TPSA: | 319.26 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD06795
Formula: C10H12O4
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | NumAromaticRings: | 0 |
AD06796
Formula: C7H6O4
Smiles:
O=C(O)c1cccc(O)c1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 154.12 | Num_heavy_atoms: | 11 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
