Glycoside
GD116489
Name:
3-[(2-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-3,5-dihydroxyoxan-4-yl)oxy]-6-oxo-1,4-dioxane-2-carboxylic acidFormula:
C47H70O19Smiles:
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(=O)OC7C(=O)O)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C1COC(O)C(C(=O)O)O1Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.87 |
| AlogP: | 1.79 | Num_rotatable_bonds: | 9 |
| MolWt: | 939.06 | Num_heavy_atoms: | 66 |
| TPSA: | 294.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD46263
Formula: C5H6O6
Smiles:
O=C1COC(O)C(C(=O)O)O1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.67 | Num_rotatable_bonds: | 1 |
| MolWt: | 162.1 | Num_heavy_atoms: | 11 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
