Glycoside
GD151043
Name:
4-(acetyloxy)-2-[(acetyloxy)methyl]-5-(3,4-dihydroxybenzoyloxy)-6-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoateFormula:
C40H44O23Smiles:
C=CC1C(OC2OC(COC(C)=O)C(OC(=O)c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)C(OC(C)=O)C2OC(=O)c2ccc(O)c(O)c2)OC=C2C(=O)OCCC21OAglycone:
C=CC1C(O)OC=C2C(=O)OCCC21O.COC(C)=O.O=C(O)c1ccc(O)c(O)c1.O=C(O)c1cccc(O)c1OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.47 |
| AlogP: | -1.31 | Num_rotatable_bonds: | 13 |
| MolWt: | 892.77 | Num_heavy_atoms: | 63 |
| TPSA: | 339.49 | 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 |
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 |
AD13437
Formula: C7H6O4
Smiles:
O=C(O)c1ccc(O)c(O)c1| 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 |
AD13512
Formula: C10H12O5
Smiles:
C=CC1C(O)OC=C2C(=O)OCCC21O| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.3 | Num_rotatable_bonds: | 1 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 75.99 | NumAromaticRings: | 0 |
