Glycoside
GD140326
Name:
5-[(but-1-en-2-yloxy)methoxy]-2-methyl-6-{[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 3-hydroxy-2-methylbutanoateFormula:
C50H86O22Smiles:
C=C(CC)OCOC1C(OC2C3OC(CO)C(O)C2OC(=O)CCCCCCCCCC(CCCCC)OC2OC(C)C(O)C(O)C2O3)OC(C)C(OC(=O)C(C)C(C)O)C1OC1OC(C)C(O)C(O)C1OAglycone:
C=C(CC)OCO.CC(O)C(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: | 22 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.92 |
| AlogP: | 1.87 | Num_rotatable_bonds: | 17 |
| MolWt: | 1039.22 | Num_heavy_atoms: | 72 |
| TPSA: | 306.74 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD02264
Formula: C5H10O3
Smiles:
CC(O)C(C)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 0.09 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.13 | Num_heavy_atoms: | 8 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD54226
Formula: C5H10O2
Smiles:
C=C(CC)OCO| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 0.88 | Num_rotatable_bonds: | 3 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 29.46 | NumAromaticRings: | 0 |
