Glycoside
GD013104
Name:
(1' R,5' R)-5-(5-Carboxymethyl-2-Oxocyclopentyl)-3 Z-Pentenylbeta-D-(6-O-Galloyl)GlucopyranosideFormula:
C25H32O13Smiles:
O=C(O)C[C@@H]1CCC(=O)[C@H]1CC=CCCO[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1OAglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)CC1CCC(=O)C1CC=CCCOSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.56 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 11 |
| MolWt: | 540.52 | Num_heavy_atoms: | 38 |
| TPSA: | 220.51 | NumAromaticRings: | 1 |
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 |
AD08439
Formula: C12H18O4
Smiles:
O=C(O)CC1CCC(=O)C1CC=CCCO| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.67 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 6 |
| MolWt: | 226.27 | Num_heavy_atoms: | 16 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
