Glycoside
GD121033
Name:
1,3,5-trihydroxy-4-{[3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acidFormula:
C22H28O14Smiles:
O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OC1C(O)CC(O)(C(=O)O)CC1OAglycone:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(O)(C(=O)O)CC1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.55 |
| AlogP: | -3.17 | Num_rotatable_bonds: | 7 |
| MolWt: | 516.45 | Num_heavy_atoms: | 36 |
| TPSA: | 243.9 | NumAromaticRings: | 1 |
Unique Aglycone
AD48681
Formula: C16H18O9
Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(O)(C(=O)O)CC1O| HBA: | 9 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.38 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 4 |
| MolWt: | 354.31 | Num_heavy_atoms: | 25 |
| TPSA: | 164.75 | NumAromaticRings: | 1 |
