Glycoside
GD122280
Name:
(6-{8,16-dihydroxy-7,15-dimethoxy-3,11-dioxo-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,10-dioxatricyclo[10.4.0.0â´,â¹]hexadeca-1(12),4(9),5,7,13,15-hexaen-6-yl}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoateFormula:
C35H36O22Smiles:
COc1c(C2OC(CO)C(O)C(O)C2O)cc2c(c1O)OC(=O)c1cc(C3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O)c(OC)c(O)c1OC2=OAglycone:
COC(=O)c1cc(O)c(O)c(O)c1.COc1ccc2c(c1O)OC(=O)c1ccc(OC)c(O)c1OC2=OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.4 |
| AlogP: | -2.12 | Num_rotatable_bonds: | 8 |
| MolWt: | 808.65 | Num_heavy_atoms: | 57 |
| TPSA: | 358.58 | NumAromaticRings: | 3 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD17350
Formula: C16H12O8
Smiles:
COc1ccc2c(c1O)OC(=O)c1ccc(OC)c(O)c1OC2=O| HBA: | 8 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 332.26 | Num_heavy_atoms: | 24 |
| TPSA: | 111.52 | NumAromaticRings: | 2 |
