Glycoside
GD156551
Name:
5,8-dihydroxy-7-methyl-6-(3-phenylpropanoyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)-5-[3-(oxan-4-yl)butyl]oxan-2-yl]oxy}naphthalene-2-carboxylic acidFormula:
C36H44O12Smiles:
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(OC3OC(CO)C(O)(CCC(C)C4CCOCC4)C(O)C3O)cc(C(=O)O)cc2c1OAglycone:
CCC(C)C1CCOCC1.Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O)cc(C(=O)O)cc2c1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.5 |
| AlogP: | 3.46 | Num_rotatable_bonds: | 12 |
| MolWt: | 668.74 | Num_heavy_atoms: | 48 |
| TPSA: | 203.44 | NumAromaticRings: | 3 |
Unique Aglycone
AD48122
Formula: C21H18O6
Smiles:
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O)cc(C(=O)O)cc2c1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.14 |
| AlogP: | 3.78 | Num_rotatable_bonds: | 5 |
| MolWt: | 366.37 | Num_heavy_atoms: | 27 |
| TPSA: | 115.06 | NumAromaticRings: | 3 |
AD48760
Formula: C9H18O
Smiles:
CCC(C)C1CCOCC1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 2 |
| MolWt: | 142.24 | Num_heavy_atoms: | 10 |
| TPSA: | 9.23 | NumAromaticRings: | 0 |
