Glycoside
GD001205
Name:
6-methyl-5-[(2-methylbutanoyl)oxy]-2-{[4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,â¸]hexacosan-26-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoateFormula:
C50H86O21Smiles:
CCCCC[C@@H]1CCCCCCCCCC(=O)OC2C(O[C@@H]3OC(C)[C@H](OC(=O)[C@H](C)CC)C(O[C@@H]4OC(C)[C@H](O)C(O)[C@H]4O)[C@H]3OC(=O)[C@H](C)CC)[C@H](OC3C(O)[C@H](O)C(C)O[C@H]3O1)OC(CO)[C@H]2OAglycone:
CCC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2OSugarmoiety:
CC1OC(OC2C(O)C(C)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.94 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 15 |
| MolWt: | 1023.22 | Num_heavy_atoms: | 71 |
| TPSA: | 294.35 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD01253
Formula: C28H50O11
Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2O| HBA: | 11 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.96 |
| AlogP: | 1.68 | Num_rotatable_bonds: | 5 |
| MolWt: | 562.7 | Num_heavy_atoms: | 39 |
| TPSA: | 164.37 | NumAromaticRings: | 0 |
