Glycoside
GD116662
Name:
4-(acetyloxy)-6-[(acetyloxy)methyl]-5-[2-(2,3-dihydroxyphenyl)-2-oxoethyl]-2-({4-ethenyl-4a-hydroxy-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl}oxy)oxan-3-yl 2,3-dihydroxybenzoateFormula:
C35H36O17Smiles:
C=CC1C(OC2OC(COC(C)=O)C(CC(=O)c3cccc(O)c3O)C(OC(C)=O)C2OC(=O)c2cccc(O)c2O)OC=C2C(=O)OCCC21OAglycone:
C=CC1C(O)OC=C2C(=O)OCCC21O.CC(=O)c1cccc(O)c1O.COC(C)=O.O=C(O)c1cccc(O)c1OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.4 |
| AlogP: | 1.88 | Num_rotatable_bonds: | 11 |
| MolWt: | 728.66 | Num_heavy_atoms: | 52 |
| TPSA: | 251.11 | 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 |
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 |
AD46372
Formula: C8H8O3
Smiles:
CC(=O)c1cccc(O)c1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 1 |
| MolWt: | 152.15 | Num_heavy_atoms: | 11 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
