Glycoside
GD154643
Name:
3-(benzoyloxy)-2-{[2-(hydroxymethyl)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,â´]dec-7-en-5-yl]oxy}-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-4-yl benzoateFormula:
C44H46O18Smiles:
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)C=Cc1ccc(O)cc1Aglycone:
O=C(O)C=Cc1ccc(O)cc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.43 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 13 |
| MolWt: | 862.83 | Num_heavy_atoms: | 62 |
| TPSA: | 258.96 | NumAromaticRings: | 3 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD04913
Formula: C9H12O5
Smiles:
OCC12OC1C(O)C1C=COC(O)C12| HBA: | 5 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | -1.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 200.19 | Num_heavy_atoms: | 14 |
| TPSA: | 82.45 | NumAromaticRings: | 0 |
