Glycoside
GD133826
Name:
4-({2-[(4-{[4-(hexanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(hexanoyloxy)octanoyl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-{[3-(hexanoyloxy)decanoyl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4-oxobutanoic acidFormula:
C58H98O26Smiles:
CCCCCCCC(CC(=O)OC1C(CO)OC(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(OC(=O)CCCCC)C3O)C2OC(=O)CC(CCCCC)OC(=O)CCCCC)C(OC(=O)CCC(=O)O)C1O)OC(=O)CCCCCAglycone:
CCCCCC(=O)O.CCCCCC(=O)OC(CCCCC)CC(=O)O.CCCCCCCC(CC(=O)O)OC(=O)CCCCC.O=C(O)CCC(=O)OSugarmoiety:
OCC1OC(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.88 |
| AlogP: | 3.78 | Num_rotatable_bonds: | 42 |
| MolWt: | 1211.4 | Num_heavy_atoms: | 84 |
| TPSA: | 382.86 | NumAromaticRings: | 0 |
Unique Aglycone
AD00130
Formula: C6H12O2
Smiles:
CCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 1.65 | Num_rotatable_bonds: | 4 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD05635
Formula: C4H6O4
Smiles:
O=C(O)CCC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.06 | Num_rotatable_bonds: | 3 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD54150
Formula: C14H26O4
Smiles:
CCCCCC(=O)OC(CCCCC)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 3.53 | Num_rotatable_bonds: | 11 |
| MolWt: | 258.36 | Num_heavy_atoms: | 18 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD54151
Formula: C16H30O4
Smiles:
CCCCCCCC(CC(=O)O)OC(=O)CCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.88 |
| AlogP: | 4.31 | Num_rotatable_bonds: | 13 |
| MolWt: | 286.41 | Num_heavy_atoms: | 20 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
