Glycoside
GD150504
Name:
4-(4-hydroxy-3-methoxyphenyl)-1-{5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2,3,4-trihydroxy-5-methylcyclohexyl)oxy]-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl}but-3-en-2-oneFormula:
C38H52O17Smiles:
COc1ccc(CCOC2OC(COC3OCC(O)C(O)C3O)C(CC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3CC(C)C(O)C(O)C3O)C2O)cc1OAglycone:
CC1CC(O)C(O)C(O)C1O.COc1cc(C=CC(C)=O)ccc1O.COc1ccc(CCO)cc1OSugarmoiety:
OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.61 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 15 |
| MolWt: | 780.82 | Num_heavy_atoms: | 55 |
| TPSA: | 263.75 | NumAromaticRings: | 2 |
Unique Aglycone
AD01182
Formula: C9H12O3
Smiles:
COc1ccc(CCO)cc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 0.94 | Num_rotatable_bonds: | 3 |
| MolWt: | 168.19 | Num_heavy_atoms: | 12 |
| TPSA: | 49.69 | NumAromaticRings: | 1 |
AD03950
Formula: C11H12O3
Smiles:
COc1cc(C=CC(C)=O)ccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.21 | Num_heavy_atoms: | 14 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD46185
Formula: C7H14O4
Smiles:
CC1CC(O)C(O)C(O)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.53 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
