Glycoside
GD116218
Name:
{5-[(2-{[1-acetyl-4-methyl-7-(propan-2-yl)-octahydro-1H-inden-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3,5-dimethoxybenzoateFormula:
C35H52O15Smiles:
COc1cc(C(=O)OCC2(O)COC(OC3C(OC4(C)CCC(C(C)C)C5C(C(C)=O)CCC54)OC(CO)C(O)C3O)C2O)cc(OC)c1OAglycone:
CC(=O)C1CCC2C1C(C(C)C)CCC2(C)O.COC(=O)c1cc(OC)c(O)c(OC)c1Sugarmoiety:
OCC1OC(O)C(OC2OCC(O)(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.77 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 12 |
| MolWt: | 712.79 | Num_heavy_atoms: | 50 |
| TPSA: | 220.13 | NumAromaticRings: | 1 |
Unique Aglycone
AD00094
Formula: C10H12O5
Smiles:
COC(=O)c1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 3 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD46112
Formula: C15H26O2
Smiles:
CC(=O)C1CCC2C1C(C(C)C)CCC2(C)O| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 3.03 | Num_rotatable_bonds: | 2 |
| MolWt: | 238.37 | Num_heavy_atoms: | 17 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
