Glycoside
GD140820
Name:
4,5-bis(acetyloxy)-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-2-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-3-yl 3-[3,4-bis(acetyloxy)phenyl]prop-2-enoateFormula:
C49H56O26Smiles:
CC(=O)OCC1OC(OCC2OC(OCCc3ccc(OC(C)=O)c(OC(C)=O)c3)C(OC(C)=O)C(OC(C)=O)C2OC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)Oc1ccc(C=CC(=O)O)cc1OC(C)=O.CC(=O)Oc1ccc(CCO)cc1OC(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(COC2OC(O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.49 |
| AlogP: | 2.26 | Num_rotatable_bonds: | 21 |
| MolWt: | 1060.96 | Num_heavy_atoms: | 75 |
| TPSA: | 326.22 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD12286
Formula: C12H14O5
Smiles:
CC(=O)Oc1ccc(CCO)cc1OC(C)=O| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 1.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 72.83 | NumAromaticRings: | 1 |
AD17518
Formula: C13H12O6
Smiles:
CC(=O)Oc1ccc(C=CC(=O)O)cc1OC(C)=O| HBA: | 6 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.15 |
| AlogP: | 1.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 264.23 | Num_heavy_atoms: | 19 |
| TPSA: | 89.9 | NumAromaticRings: | 1 |
