Glycoside
GD145495
Name:
(3,4,5-trihydroxy-6-{[2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoateFormula:
C27H38O14Smiles:
CC(C)(O)CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1OAglycone:
CC(C)(O)CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O.COC(=O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.67 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 7 |
| MolWt: | 586.59 | Num_heavy_atoms: | 41 |
| TPSA: | 240.74 | 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 |
AD58400
Formula: C14H24O5
Smiles:
CC(C)(O)CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.86 |
| AlogP: | 0.44 | Num_rotatable_bonds: | 2 |
| MolWt: | 272.34 | Num_heavy_atoms: | 19 |
| TPSA: | 94.83 | NumAromaticRings: | 0 |
