Glycoside
GD036034
Name:
[4,5-dihydroxy-6-(1-{3-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetateFormula:
C35H54O14Smiles:
CC(=O)OC[C@@H]1O[C@H](O[C@H](C)[C@@H]2C[C@H](O)[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4CC[C@]23C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OAglycone:
CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C.COC(C)=OSugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.89 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 8 |
| MolWt: | 698.8 | Num_heavy_atoms: | 49 |
| TPSA: | 221.9 | 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 |
AD22764
Formula: C21H32O3
Smiles:
CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 3.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 332.48 | Num_heavy_atoms: | 24 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
