Glycoside
GD147043
Name:
5-({3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-[(3-phenylprop-2-enoyl)oxy]oxan-2-yl}oxy)-6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,â¸]hexacosan-23-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl butanoateFormula:
C63H98O25Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(OC(C)C2OC2OC(C)C(OC3OC(C)C(OC(=O)C(C)C)C(OC(=O)C=Cc4ccccc4)C3O)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)CCC)OC2C(O1)OC(C)C(O)C2OAglycone:
CC(C)C(=O)O.CCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O.O=C(O)C=Cc1ccccc1Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.81 |
| AlogP: | 4.08 | Num_rotatable_bonds: | 18 |
| MolWt: | 1255.45 | Num_heavy_atoms: | 88 |
| TPSA: | 339.11 | NumAromaticRings: | 1 |
Unique Aglycone
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00922
Formula: C4H8O2
Smiles:
CCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01626
Formula: C28H50O10
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O| HBA: | 10 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.96 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 4 |
| MolWt: | 546.7 | Num_heavy_atoms: | 38 |
| TPSA: | 144.14 | NumAromaticRings: | 0 |
