Glycoside
GD152686
Name:
[3,4-dihydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-4-[(2-methylbutanoyl)oxy]-3,5-bis[(3-methylbutanoyl)oxy]oxan-2-yl]oxy}oxolan-2-yl]methyl 3-methylbutanoateFormula:
C32H54O15Smiles:
CCC(C)C(=O)OC1C(OC(=O)CC(C)C)C(CO)OC(OC2(COC(=O)CC(C)C)OC(CO)C(O)C2O)C1OC(=O)CC(C)CAglycone:
CC(C)CC(=O)O.CC(C)CC(=O)O.CCC(C)C(=O)O.COC(=O)CC(C)CSugarmoiety:
OCC1OC(OC2(CO)OC(CO)C(O)C2O)OC(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | 0.99 | Num_rotatable_bonds: | 17 |
| MolWt: | 678.77 | Num_heavy_atoms: | 47 |
| TPSA: | 213.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | 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 |
