Glycoside
GD142537
Name:
6-acetyl-5,8-dihydroxy-7-methyl-4-[(3,4,5-trihydroxy-5-{3-[3-(2-hydroxyethyl)oxan-4-yl]butyl}-6-(hydroxymethyl)oxan-2-yl)oxy]naphthalene-2-carboxylic acidFormula:
C31H42O13Smiles:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC(C)C4CCOCC4CCO)C(O)C3O)c2c1OAglycone:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O)c2c1O.CCC(C)C1CCOCC1CCOSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.61 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 11 |
| MolWt: | 622.66 | Num_heavy_atoms: | 44 |
| TPSA: | 223.67 | NumAromaticRings: | 2 |
Unique Aglycone
AD47220
Formula: C14H12O6
Smiles:
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O)c2c1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 2.17 | Num_rotatable_bonds: | 2 |
| MolWt: | 276.24 | Num_heavy_atoms: | 20 |
| TPSA: | 115.06 | NumAromaticRings: | 2 |
AD51285
Formula: C11H22O2
Smiles:
CCC(C)C1CCOCC1CCO| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 186.29 | Num_heavy_atoms: | 13 |
| TPSA: | 29.46 | NumAromaticRings: | 0 |
