Glycoside
GD133499
Name:
[3,4-dihydroxy-6-({4-hydroxy-2,3-bis[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl}oxy)-5-[(3-methylpentanoyl)oxy]oxan-2-yl]methyl 4-methylpentanoateFormula:
C38H64O16Smiles:
CCC(C)CC(=O)OC1C(OC2(OC(=O)CC(C)C)OC(COC(=O)CC(C)C)C(O)C2OC(=O)CC(C)C)OC(COC(=O)CCC(C)C)C(O)C1OAglycone:
CC(C)CC(=O)O.CC(C)CC(=O)O.CCC(C)CC(=O)O.COC(=O)CC(C)C.COC(=O)CCC(C)CSugarmoiety:
OCC1OC(O)(OC2OC(O)C(O)C(O)C2O)OC1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 3.33 | Num_rotatable_bonds: | 21 |
| MolWt: | 776.91 | Num_heavy_atoms: | 54 |
| TPSA: | 219.88 | NumAromaticRings: | 0 |
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 |
AD01663
Formula: C6H12O2
Smiles:
COC(=O)CC(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD19106
Formula: C6H12O2
Smiles:
CCC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 3 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD54028
Formula: C7H14O2
Smiles:
COC(=O)CCC(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.86 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
