Glycoside
GD136998
Name:
1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioateFormula:
C44H60O24Smiles:
CC(=O)OCC1OC(OC(CC(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)(CC(C)C)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(O)C(OC(C)=O)C1OAglycone:
CC(C)CC(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)C(O)OC(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.64 |
| AlogP: | -3.04 | Num_rotatable_bonds: | 20 |
| MolWt: | 972.94 | Num_heavy_atoms: | 68 |
| TPSA: | 362.88 | 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 |
AD07301
Formula: C22H26O7
Smiles:
CC(C)CC(O)(CC(=O)OCc1ccc(O)cc1)C(=O)OCc1ccc(O)cc1| HBA: | 7 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 3.05 | Num_rotatable_bonds: | 9 |
| MolWt: | 402.44 | Num_heavy_atoms: | 29 |
| TPSA: | 113.29 | NumAromaticRings: | 2 |
