Glycoside
GD150419
Name:
[3,4,5-tris(acetyloxy)-6-{[1,5,5-trimethyl-6-(3-oxobut-1-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-yl]oxy}oxan-2-yl]methyl acetateFormula:
C27H38O12Smiles:
CC(=O)C=CC12OC1(C)CC(OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)CC2(C)CAglycone:
CC(=O)C=CC12OC1(C)CC(O)CC2(C)C.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.74 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 9 |
| MolWt: | 554.59 | Num_heavy_atoms: | 39 |
| TPSA: | 153.26 | NumAromaticRings: | 0 |
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 |
AD20657
Formula: C13H20O3
Smiles:
CC(=O)C=CC12OC1(C)CC(O)CC2(C)C| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.77 |
| AlogP: | 1.84 | Num_rotatable_bonds: | 2 |
| MolWt: | 224.3 | Num_heavy_atoms: | 16 |
| TPSA: | 49.83 | NumAromaticRings: | 0 |
