Glycoside
GD133250
Name:
2-{[4-(acetyloxy)-3-hydroxy-5-{[(2-methylbutanoyl)oxy]methyl}-2-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl]oxy}-6-[(acetyloxy)methyl]-4,5-dihydroxyoxan-3-yl 2-methylbut-2-enoateFormula:
C31H48O16Smiles:
CC=C(C)C(=O)OC1C(OC2(COC(=O)CC(C)C)OC(COC(=O)C(C)CC)C(OC(C)=O)C2O)OC(COC(C)=O)C(O)C1OAglycone:
CC=C(C)C(=O)O.CCC(C)C(=O)OC.COC(=O)CC(C)C.COC(C)=OSugarmoiety:
CC(=O)OCC1OC(OC2(O)OC(O)OC2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.77 |
| AlogP: | 0.46 | Num_rotatable_bonds: | 15 |
| MolWt: | 676.71 | Num_heavy_atoms: | 47 |
| TPSA: | 219.88 | 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 |
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01663
Formula: C6H12O2
Smiles:
COC(=O)CC(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD17547
Formula: C6H12O2
Smiles:
CCC(C)C(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
