Glycoside
GD022566
Name:
1-{3,4,5-trihydroxy-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxan-2-yl}methyl 5-(3,4,5-trihydroxy-6-{[5-hydroxy-7-methoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl)methyl 3-hydroxy-3-methylpentanedioateFormula:
C52H64O29Smiles:
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](COC(=O)CC(C)(O)CC(=O)OC[C@@H]4O[C@H](Oc5c(OC)cc(C=CCO)cc5OC)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1Aglycone:
COC(=O)CC(C)(O)CC(=O)OC.COc1cc(C=CCO)cc(OC)c1O.COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.52 |
| AlogP: | -2.93 | Num_rotatable_bonds: | 22 |
| MolWt: | 1153.06 | Num_heavy_atoms: | 81 |
| TPSA: | 438.1 | NumAromaticRings: | 4 |
Unique Aglycone
AD05747
Formula: C11H14O4
Smiles:
COc1cc(C=CCO)cc(OC)c1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.27 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 4 |
| MolWt: | 210.23 | Num_heavy_atoms: | 15 |
| TPSA: | 58.92 | NumAromaticRings: | 1 |
AD13813
Formula: C17H14O7
Smiles:
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(OC)c3)oc2c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 109.36 | NumAromaticRings: | 3 |
AD15282
Formula: C8H14O5
Smiles:
COC(=O)CC(C)(O)CC(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 190.19 | Num_heavy_atoms: | 13 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
