Glycoside
GD031341
Name:
{3,5-dihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C40H52O24Smiles:
COc1cc(C=CC(=O)OC[C@@H]2O[C@H](O[C@@]3(CO)O[C@H](CO)[C@H](O)[C@H]3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COc1cc(C=CC(=O)O)cc(OC)c1OSugarmoiety:
OCC1OC(OC2C(O)C(O)OC(OC3(CO)OC(CO)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.55 |
| AlogP: | -3.6 | Num_rotatable_bonds: | 18 |
| MolWt: | 916.83 | Num_heavy_atoms: | 64 |
| TPSA: | 358.2 | NumAromaticRings: | 2 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
