Glycoside
GD134998
Name:
2-[4-({[3-(4-hydroxyphenyl)propanoyl]oxy}methyl)-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-3-ylidene]acetic acidFormula:
C25H30O14Smiles:
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC(=O)O)C1COC(=O)CCc1ccc(O)cc1Aglycone:
COC(=O)C1=COC(O)C(=CC(=O)O)C1COC(=O)CCc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.48 |
| AlogP: | -1.28 | Num_rotatable_bonds: | 10 |
| MolWt: | 554.5 | Num_heavy_atoms: | 39 |
| TPSA: | 218.74 | NumAromaticRings: | 1 |
Unique Aglycone
AD54606
Formula: C19H20O9
Smiles:
COC(=O)C1=COC(O)C(=CC(=O)O)C1COC(=O)CCc1ccc(O)cc1| HBA: | 9 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.32 |
| AlogP: | 0.9 | Num_rotatable_bonds: | 7 |
| MolWt: | 392.36 | Num_heavy_atoms: | 28 |
| TPSA: | 139.59 | NumAromaticRings: | 1 |
