Glycoside
GD146699
Name:
[3,4-dihydroxy-5-({2,3,4-trihydroxy-5-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-6-yl)oxy]cyclohexyl}methoxy)oxolan-3-yl]methyl 3,4-dimethoxybenzoateFormula:
C31H38O15Smiles:
COc1ccc(C(=O)OCC2(O)COC(OCC3CC(Oc4cc(O)c5c(c4)CC(C)OC5=O)C(O)C(O)C3O)C2O)cc1OCAglycone:
CC1Cc2cc(OC3CC(CO)C(O)C(O)C3O)cc(O)c2C(=O)O1.COC(=O)c1ccc(OC)c(OC)c1Sugarmoiety:
OC1OCC(O)(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.55 |
| AlogP: | -0.32 | Num_rotatable_bonds: | 10 |
| MolWt: | 650.63 | Num_heavy_atoms: | 46 |
| TPSA: | 220.13 | NumAromaticRings: | 2 |
Unique Aglycone
AD13182
Formula: C10H12O4
Smiles:
COC(=O)c1ccc(OC)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.3 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 3 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 44.76 | NumAromaticRings: | 1 |
AD58802
Formula: C17H22O8
Smiles:
CC1Cc2cc(OC3CC(CO)C(O)C(O)C3O)cc(O)c2C(=O)O1| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | -0.66 | Num_rotatable_bonds: | 3 |
| MolWt: | 354.36 | Num_heavy_atoms: | 25 |
| TPSA: | 136.68 | NumAromaticRings: | 1 |
