Glycoside
GD117923
Name:
2-({[5-(aminomethyl)-4-hydroxy-3-(sulfooxy)oxolan-2-yl]oxy}[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-6-(tetradec-2-enoyloxy)-1,4-diazepane-5-carboxylic acidFormula:
C36H57O17N5SSmiles:
CCCCCCCCCCCC=CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2OS(=O)(=O)O)C2OC(n3ccc(O)nc3=O)C(O)C2O)C(=O)N(C)C1C(=O)OAglycone:
CCCCCCCCCCCC=CC(=O)OC1CN(C)C(CO)C(=O)N(C)C1C(=O)O.O=S(=O)(O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
NCC1OC(OOC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.75 |
| AlogP: | -1.2 | Num_rotatable_bonds: | 21 |
| MolWt: | 863.94 | Num_heavy_atoms: | 59 |
| TPSA: | 320.27 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD47088
Formula: C23H40O6N2
Smiles:
CCCCCCCCCCCC=CC(=O)OC1CN(C)C(CO)C(=O)N(C)C1C(=O)O| HBA: | 8 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.78 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 14 |
| MolWt: | 440.58 | Num_heavy_atoms: | 31 |
| TPSA: | 107.38 | NumAromaticRings: | 0 |
