Glycoside
GD133580
Name:
5â€{6â€[(acetyloxy)methyl]â€3,5â€dihydroxyâ€4â€[(5†hydroxyâ€4â€methoxyâ€6â€methylâ€5â€{1â€[(2†methylbutanoyl)oxy]ethyl}oxanâ€2â€yl)oxy]oxanâ€2â€yl}â€2†aminoâ€3,6â€dioxocyclohexaâ€1,4â€dieneâ€1â€carboxylic acidFormula:
C29H41O15NSmiles:
CCC(C)C(=O)OC(C)C1(O)C(C)OC(OC2C(O)C(COC(C)=O)OC(C3=CC(=O)C(N)=C(C(=O)O)C3=O)C2O)CC1OCAglycone:
CCOC(=O)C(C)CC.COC(C)=O.NC1=C(C(=O)O)C(=O)C=CC1=OSugarmoiety:
COC1CC(OC2C(O)C(O)OC(O)C2O)OC(C)C1(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.69 |
| AlogP: | -1.34 | Num_rotatable_bonds: | 11 |
| MolWt: | 643.64 | Num_heavy_atoms: | 45 |
| TPSA: | 247.67 | 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 |
AD03771
Formula: C7H14O2
Smiles:
CCOC(=O)C(C)CC| 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 |
AD54058
Formula: C7H5O4N
Smiles:
NC1=C(C(=O)O)C(=O)C=CC1=O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 1 |
| MolWt: | 167.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.46 | NumAromaticRings: | 0 |
