Glycoside
GD154157
Name:
13,14-dihydroxy-15-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3-(2-methylpropyl)-5,9-dioxo-3-{[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acidFormula:
C40H48O21Smiles:
CC(C)CC1(C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)C=Cc1ccc(O)cc1)C(O)C2OAglycone:
CC(C)CC1(C(=O)OCc2ccc(O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)C=Cc1ccc(O)cc1)C(O)C2OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.53 |
| AlogP: | -1.18 | Num_rotatable_bonds: | 12 |
| MolWt: | 864.8 | Num_heavy_atoms: | 61 |
| TPSA: | 321.03 | NumAromaticRings: | 2 |
Unique Aglycone
AD61266
Formula: C34H38O16
Smiles:
CC(C)CC1(C(=O)OCc2ccc(O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)C=Cc1ccc(O)cc1)C(O)C2O| HBA: | 16 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.44 |
| AlogP: | 1.35 | Num_rotatable_bonds: | 9 |
| MolWt: | 702.66 | Num_heavy_atoms: | 50 |
| TPSA: | 241.88 | NumAromaticRings: | 2 |
