Glycoside
GD125426
Name:
5-({3,4-dihydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl}oxy)-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,â¸]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoateFormula:
C55H94O25Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(=O)C(C)C)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(=O)C(C)CC)C2O)OC2C(O1)OC(C)C(O)C2OAglycone:
CC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2OSugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.95 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 16 |
| MolWt: | 1155.33 | Num_heavy_atoms: | 80 |
| TPSA: | 353.27 | NumAromaticRings: | 0 |
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 |
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 |
AD01035
Formula: C28H50O10
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)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 |
