Glycoside
GD157396
Name:
5-hydroxy-10-[(5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-{[(2,3,4-trihydroxy-5-methylcyclohexyl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl)oxy]-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl acetateFormula:
C56H92O22Smiles:
CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(COC8CC(C)C(O)C(O)C8O)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12COAglycone:
CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO.COC1CC(C)C(O)C(O)C1OSugarmoiety:
OCC1OC(OC2C(O)OCC(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.95 |
| AlogP: | -0.72 | Num_rotatable_bonds: | 12 |
| MolWt: | 1117.33 | Num_heavy_atoms: | 78 |
| TPSA: | 353.9 | NumAromaticRings: | 0 |
Unique Aglycone
AD46936
Formula: C8H16O4
Smiles:
COC1CC(C)C(O)C(O)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 176.21 | Num_heavy_atoms: | 12 |
| TPSA: | 69.92 | NumAromaticRings: | 0 |
AD52939
Formula: C32H52O5
Smiles:
CC(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.91 |
| AlogP: | 5.65 | Num_rotatable_bonds: | 2 |
| MolWt: | 516.76 | Num_heavy_atoms: | 37 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
