Glycoside
GD146674
Name:
4-(acetyloxy)-6-[(acetyloxy)methyl]-2-({4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)-5-(3-hydroxy-2-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}benzoyloxy)oxan-3-yl 2,3-dihydroxybenzoateFormula:
C41H46O21Smiles:
C=CC1C(OC2OC(COC(C)=O)C(OC(=O)c3cccc(O)c3OC3CC(CO)C(O)C(O)C3O)C(OC(C)=O)C2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCCC21Aglycone:
C=CC1C(O)OC=C2C(=O)OCCC21.COC(C)=O.O=C(O)c1cccc(O)c1O.O=C(O)c1cccc(O)c1OC1CC(CO)C(O)C(O)C1OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.49 |
| AlogP: | 0.24 | Num_rotatable_bonds: | 13 |
| MolWt: | 874.8 | Num_heavy_atoms: | 62 |
| TPSA: | 310.03 | 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 |
AD06795
Formula: C10H12O4
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | 0.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 196.2 | Num_heavy_atoms: | 14 |
| TPSA: | 55.76 | NumAromaticRings: | 0 |
AD06796
Formula: C7H6O4
Smiles:
O=C(O)c1cccc(O)c1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.8 | Num_rotatable_bonds: | 1 |
| MolWt: | 154.12 | Num_heavy_atoms: | 11 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD58790
Formula: C14H18O8
Smiles:
O=C(O)c1cccc(O)c1OC1CC(CO)C(O)C(O)C1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | -1.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 314.29 | Num_heavy_atoms: | 22 |
| TPSA: | 147.68 | NumAromaticRings: | 1 |
