Glycoside
GD131220
Name:
methyl 4a,7-dihydroxy-6-{[3-(4-methoxyphenyl)prop-2-enoyl]oxy}-7-methyl-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylateFormula:
C35H42O18Smiles:
COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2C1(O)CC(OC(=O)C=Cc1ccc(OC)cc1)C2(C)OAglycone:
COC(=O)C1=COC(O)C2C1(O)CC(OC(=O)C=Cc1ccc(OC)cc1)C2(C)O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 0.64 | Num_rotatable_bonds: | 12 |
| MolWt: | 750.7 | Num_heavy_atoms: | 53 |
| TPSA: | 235.18 | NumAromaticRings: | 1 |
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 |
AD48675
Formula: C21H24O9
Smiles:
COC(=O)C1=COC(O)C2C1(O)CC(OC(=O)C=Cc1ccc(OC)cc1)C2(C)O| HBA: | 9 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | 0.53 | Num_rotatable_bonds: | 5 |
| MolWt: | 420.41 | Num_heavy_atoms: | 30 |
| TPSA: | 131.75 | NumAromaticRings: | 1 |
