Glycoside
GD126551
Name:
5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-[(3,4,5-trihydroxy-5-{2-[4-(2-hydroxyethyl)-octahydro-1H-2-benzopyran-5-yl]ethyl}-6-(hydroxymethyl)oxan-2-yl)oxy]naphthalene-2-carboxylic acidFormula:
C40H50O12Smiles:
Cc1cc2cc(C(=O)O)cc(OC3OC(CO)C(O)(CCC4CCCC5COCC(CCO)C45)C(O)C3O)c2c(O)c1C(=O)CCc1ccccc1Aglycone:
CCC1CCCC2COCC(CCO)C12.Cc1cc2cc(C(=O)O)cc(O)c2c(O)c1C(=O)CCc1ccccc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1(O)OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.55 |
| AlogP: | 3.76 | Num_rotatable_bonds: | 13 |
| MolWt: | 722.83 | Num_heavy_atoms: | 52 |
| TPSA: | 203.44 | NumAromaticRings: | 3 |
Unique Aglycone
AD46401
Formula: C21H18O5
Smiles:
Cc1cc2cc(C(=O)O)cc(O)c2c(O)c1C(=O)CCc1ccccc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.14 |
| AlogP: | 4.07 | Num_rotatable_bonds: | 5 |
| MolWt: | 350.37 | Num_heavy_atoms: | 26 |
| TPSA: | 94.83 | NumAromaticRings: | 3 |
AD51220
Formula: C13H24O2
Smiles:
CCC1CCCC2COCC(CCO)C12| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.33 | Num_heavy_atoms: | 15 |
| TPSA: | 29.46 | NumAromaticRings: | 0 |
