Glycoside
GD132343
Name:
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2-methylbutanoyl)oxy]-5-[(3-methylbutanoyl)oxy]-6-{[(2-methylbutanoyl)oxy]methyl}oxan-4-yl octanoateFormula:
C35H60O15Smiles:
CCCCCCCC(=O)OC1C(OC(=O)CC(C)C)C(COC(=O)C(C)CC)OC(OC2(CO)OC(CO)C(O)C2O)C1OC(=O)C(C)CCAglycone:
CC(C)CC(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCCCCCCC(=O)OSugarmoiety:
OCC1OC(OC2(CO)OC(CO)C(O)C2O)OC(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.89 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 21 |
| MolWt: | 720.85 | Num_heavy_atoms: | 50 |
| 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 |
AD04095
Formula: C8H16O2
Smiles:
CCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.88 |
| AlogP: | 2.43 | Num_rotatable_bonds: | 6 |
| MolWt: | 144.21 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | 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 |
