Glycoside
GD148108
Name:
3-hydroxy-2-methyl-6-[(1,3,5-trihydroxy-2,4-dimethyl-6-{3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-5-[(3-oxobutanoyl)oxy]-11,15,34-trioxatricyclo[28.3.1.0¹â°,¹²]tetratriacont-17-en-14-yl}heptyl)oxy]oxan-4-yl pentanoateFormula:
C57H98O24Smiles:
CCCCC(=O)OC1CC(OC(O)C(C)C(O)C(C)C(O)C(C)C2OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC3(O)OC(CC(O)CC(OC(=O)CC(C)=O)CCCC(O)C4OC4C2C)CC(O)C3O)OC(C)C1OAglycone:
CC(=O)CC(=O)OC1CCCC(O)C2OC2C(C)C(C(C)C(O)C(C)C(O)C(C)C(O)O)OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC2(O)OC(CC(O)C1)CC(O)C2O.CCCCC(=O)OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.89 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 15 |
| MolWt: | 1167.39 | Num_heavy_atoms: | 81 |
| TPSA: | 399.18 | NumAromaticRings: | 0 |
Unique Aglycone
AD01564
Formula: C5H10O2
Smiles:
CCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.26 | Num_rotatable_bonds: | 3 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD59282
Formula: C46H80O20
Smiles:
CC(=O)CC(=O)OC1CCCC(O)C2OC2C(C)C(C(C)C(O)C(C)C(O)C(C)C(O)O)OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC2(O)OC(CC(O)C1)CC(O)C2O| HBA: | 20 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.89 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 9 |
| MolWt: | 953.13 | Num_heavy_atoms: | 66 |
| TPSA: | 354.42 | NumAromaticRings: | 0 |
