Glycoside
GD142167
Name:
3-hydroxy-6-{[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}-2-methyl-5-[(3-phenylprop-2-enoyl)oxy]oxan-4-yl 3-methylbutanoateFormula:
C35H46O16Smiles:
CC(C)CC(=O)OC1C(O)C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C1OC(=O)C=Cc1ccccc1Aglycone:
CC(C)CC(=O)O.O=C(O)C=Cc1ccccc1.OCC12OC1C(O)C1C=COC(O)C12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.66 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 12 |
| MolWt: | 722.74 | Num_heavy_atoms: | 51 |
| TPSA: | 232.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | 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 |
