Glycoside
GD133940
Name:
[3,4,5-tris(acetyloxy)-6-{[5-(acetyloxy)-2-[4-(acetyloxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl]methyl 3-[4-(acetyloxy)phenyl]prop-2-enoateFormula:
C42H40O18Smiles:
CC(=O)Oc1ccc(C=CC(=O)OCC2OC(Oc3cc(OC(C)=O)c4c(c3)OC(c3ccc(OC(C)=O)cc3)CC4=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1Aglycone:
CC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(O)cc3O2)cc1.COC(=O)C=Cc1ccc(OC(C)=O)cc1Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 0 | FractionCSP3: | 0.33 |
| AlogP: | 4.32 | Num_rotatable_bonds: | 13 |
| MolWt: | 832.76 | Num_heavy_atoms: | 60 |
| TPSA: | 228.86 | NumAromaticRings: | 3 |
Unique Aglycone
AD06439
Formula: C19H16O7
Smiles:
CC(=O)Oc1ccc(C2CC(=O)c3c(OC(C)=O)cc(O)cc3O2)cc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.21 |
| AlogP: | 2.95 | Num_rotatable_bonds: | 3 |
| MolWt: | 356.33 | Num_heavy_atoms: | 26 |
| TPSA: | 99.13 | NumAromaticRings: | 2 |
AD07618
Formula: C12H12O4
Smiles:
COC(=O)C=Cc1ccc(OC(C)=O)cc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 1.8 | Num_rotatable_bonds: | 3 |
| MolWt: | 220.22 | Num_heavy_atoms: | 16 |
| TPSA: | 52.6 | NumAromaticRings: | 1 |
