Glycoside
GD141767
Name:
[3-(acetyloxy)-4,5-dihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoateFormula:
C33H40O17Smiles:
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccccc3)C(OC(C)=O)C(O)C2O)cc(OC)c1OCAglycone:
COC(=O)c1ccccc1.COc1cc(C=CC(=O)O)cc(OC)c1OCSugarmoiety:
CC(=O)OC1C(O)OC(OC2(CO)OC(CO)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.48 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 14 |
| MolWt: | 708.67 | Num_heavy_atoms: | 50 |
| TPSA: | 235.43 | NumAromaticRings: | 2 |
Unique Aglycone
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD17348
Formula: C12H14O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1OC| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.81 | Num_rotatable_bonds: | 5 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
