Glycoside
GD117468
Name:
[6-({1-acetyl-7-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl}oxy)-3-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetateFormula:
C40H60O17Smiles:
CC(=O)OCC1OC(OC2CC(O)CC3=CCC4C5CC=C(C(C)=O)C5(C)CCC4C32C)C(OC2OC(C)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1OAglycone:
CC(=O)C1=CCC2C3CC=C4CC(O)CC(O)C4(C)C3CCC12C.COC(C)=OSugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.85 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 9 |
| MolWt: | 812.9 | Num_heavy_atoms: | 57 |
| TPSA: | 260.59 | NumAromaticRings: | 0 |
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 |
AD46837
Formula: C21H30O3
Smiles:
CC(=O)C1=CCC2C3CC=C4CC(O)CC(O)C4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.76 |
| AlogP: | 3.41 | Num_rotatable_bonds: | 1 |
| MolWt: | 330.47 | Num_heavy_atoms: | 24 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
