Glycoside
GD022789
Name:
{5-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C36H36O18Smiles:
COc1cc(C=CC(=O)OC[C@]2(O)CO[C@H](O[C@@H]3[C@H](Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc5c4)O[C@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.33 |
| AlogP: | 0.2 | Num_rotatable_bonds: | 11 |
| MolWt: | 756.67 | Num_heavy_atoms: | 54 |
| TPSA: | 284.73 | NumAromaticRings: | 4 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD00567
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
