Glycoside
GD134125
Name:
Isoschaftoside 2'''-FerulateFormula:
C36H36O17Smiles:
COc1cc(C=CC(=O)OC2C(c3c(O)c(C4OCC(O)C(O)C4O)c(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.33 |
| AlogP: | 0.22 | Num_rotatable_bonds: | 8 |
| MolWt: | 740.67 | Num_heavy_atoms: | 53 |
| TPSA: | 286.5 | NumAromaticRings: | 4 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD00529
Formula: C15H10O5
Smiles:
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 270.24 | Num_heavy_atoms: | 20 |
| TPSA: | 90.9 | NumAromaticRings: | 3 |
